Molecule card · MolClass #12533
1914016
1914016: 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
- 12533
- InChIKey
- BUBYAAUYIRDAAY-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(nc(n1)NC(=O)Nc2ccc3ccccc3(c2))Cl
- Standard InChI
- InChI=1S/C16H13ClN4O/c1-10-8-14(17)20-15(18-10)21-16(22)19-13-7-6-11-4-2-3-5-12(11)9-13/h2-9H,1H3,(H2,18,19,20,21,22)
- Stored Murcko scaffold
- n1cccnc1N[CH]Nc2ccc3ccccc3c2
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.
- 1915234#12703
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.754 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.942
- 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 · 1914016