Molecule card · MolClass #12697
1915214
1915214: 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
- 12697
- InChIKey
- HFDGXNYSNAKWBP-UHFFFAOYSA-N
- Canonical SMILES
- CCc2ccccc2(NC(=O)COc1ccc(cc1)[N+](=O)[O-])
- Standard InChI
- InChI=1S/C16H16N2O4/c1-2-12-5-3-4-6-15(12)17-16(19)11-22-14-9-7-13(8-10-14)18(20)21/h3-10H,2,11H2,1H3,(H,17,19)
- Stored Murcko scaffold
- O(c1ccccc1)C[CH]Nc2ccccc2
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.
View all molecules with this scaffold →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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.08
- 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 · 1915214