Molecule card · MolClass #24683
3643-1650
3643-1650: 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
- Imported compound names
- 3643-1650Compound aggregation · compound_name
- MolClass ID
- 24683
- InChIKey
- PYIIRKHMTUYKJM-GXDHUFHOSA-N
- Canonical SMILES
- Cc1ccc(cc1)C=C(C#N)C=2NC(=O)c3ccccc3(N=2)
- Standard InChI
- InChI=1S/C18H13N3O/c1-12-6-8-13(9-7-12)10-14(11-19)17-20-16-5-3-2-4-15(16)18(22)21-17/h2-10H,1H3,(H,20,21,22)/b14-10+
- Stored Murcko scaffold
- N1=C(C=Cc2ccccc2)N[CH]c3ccccc13
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3
- 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.
Compound aggregation
Dataset #16 · 3643-1650