Molecule card · MolClass #13442
1354763
1354763: 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
- 13442
- InChIKey
- BPQHAKKJCUVPDN-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C3Nc4ccc(cc4(NC3(c2ccc(C)cc2)))C(=O)O
- Standard InChI
- InChI=1S/C23H18N2O2/c1-14-3-7-16(8-4-14)21-22(17-9-5-15(2)6-10-17)25-20-13-18(23(26)27)11-12-19(20)24-21/h3-13H,1-2H3,(H,26,27)
- Stored Murcko scaffold
- n1c2ccccc2nc(-c3ccccc3)c1-c4ccccc4
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.
- 1668612#12436
- 1451537#13406
- 1378927#13437
- 24789492#49654
- COc1ccc(cc1)c1nc2ccc(cc2nc1c1ccc(OC)cc1)C(O)=O#151648
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.975
- 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 · 1354763