Molecule card · MolClass #13459
1533512
1533512: 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
- 13459
- InChIKey
- CKYIBQYUWVWFEJ-UHFFFAOYSA-N
- Canonical SMILES
- CC1CC(Nc2ccc(O)cc12)Oc3ccccc3
- Standard InChI
- InChI=1S/C16H13NO2/c1-11-9-16(19-13-5-3-2-4-6-13)17-15-8-7-12(18)10-14(11)15/h2-10,18H,1H3
- Stored Murcko scaffold
- n1c(Oc2ccccc2)ccc3ccccc13
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
- 1
- 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
- 42.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 251.281 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.016
- 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 · 1533512