Molecule card · MolClass #12857
1916091
1916091: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 12857
- InChIKey
- KALGVWATZJIXGR-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COc1ccc(cc1)[N+](=O)[O-])c2ccc(cc2)Br
- Standard InChI
- InChI=1S/C14H10BrNO4/c15-11-3-1-10(2-4-11)14(17)9-20-13-7-5-12(6-8-13)16(18)19/h1-8H,9H2
- Stored Murcko scaffold
- O(c1ccccc1)C[CH]c2ccccc2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- 1696805#12486
- 1921196#13534
- Cc1ccc(OCC(=O)c2cc(C)c(O)cc2O)cc1#152756
- CCCc1ccc(OCC(=O)c2ccc(O)cc2O)cc1#152785
- [O-][N+](=O)c1ccc(OCC(=O)c2ccc(O)cc2O)cc1#152794
- CC(C)(C)c1ccc(OCC(=O)c2ccc(O)cc2O)cc1#152800
- Cc1cc(C)cc(OCC(=O)c2ccc(O)cc2O)c1#152809
- CCc1ccc(OCC(=O)c2cc(CC)c(O)cc2O)cc1#152819
- CCCc1ccc(OCC(=O)c2ccc(O)c(C)c2O)cc1#152820
- CCc1cc(C(=O)COc2ccccc2)c(O)cc1O#152836
- COc1ccc(c(O)c1C)C(=O)COc1ccc(F)cc1#152837
- CCc1cc(c(O)cc1O)C(=O)COc1ccccc1F#152840
- CCc1cc(C(=O)COc2ccc(cc2)C(C)C)c(O)cc1O#152841
- CCc1cc(c(O)cc1O)C(=O)COc1ccc(Cl)cc1#152849
- Cc1cccc(OCC(=O)c2ccc(O)cc2O)c1#152855
- Oc1ccc(c(O)c1)C(=O)COc1ccccc1Cl#152856
- Cc1c(O)ccc(c1O)C(=O)COc1ccccc1F#152857
- Oc1ccc(C(=O)COc2ccccc2)c(O)c1O#152860
- CCc1cc(c(O)cc1O)C(=O)COc1ccc(F)cc1#152873
- Cc1cc(O)c(C(=O)COc2ccccc2)c(O)c1#152875
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.138 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.112
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Xenopus Actin Polymerization
Dataset #12 · 1916091