Molecule card · MolClass #13344
1510864
1510864: 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
- 13344
- InChIKey
- KBRHMOXICLSVTL-UHFFFAOYSA-N
- Canonical SMILES
- CC(NC(=O)c1ccccc1(N))c2ccccc2
- Standard InChI
- InChI=1S/C15H16N2O/c1-11(12-7-3-2-4-8-12)17-15(18)13-9-5-6-10-14(13)16/h2-11H,16H2,1H3,(H,17,18)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]NCc2ccccc2
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.
- Trimethobenzamide hydrochloride#1554
- 5771785#10008
- 5771789#10381
- 0668-0119#24884
- 22404388#34913
- 24794647#49576
- Cl.COc1cc(cc(OC)c1OC)C(=O)NCc1ccc(OCCN(C)C)cc1#155293
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
- 55.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 240.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.771
- 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 · 1510864