Molecule card · MolClass #12601
1914567
1914567: 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
- 12601
- InChIKey
- VZEJBHQYZBEMMM-YBFXNURJSA-N
- Canonical SMILES
- OC(=O)c1ccc(cc1)N=Cc3c(O)ccc2ccccc23
- Standard InChI
- InChI=1S/C18H13NO3/c20-17-10-7-12-3-1-2-4-15(12)16(17)11-19-14-8-5-13(6-9-14)18(21)22/h1-11,20H,(H,21,22)/b19-11+
- Stored Murcko scaffold
- N(=Cc1cccc2ccccc12)c3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.908
- 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 · 1914567