Molecule card · MolClass #24849
K229-0982
K229-0982: 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
- K229-0982Compound aggregation · compound_name
- MolClass ID
- 24849
- InChIKey
- ORMOJKBEOIPSTM-MDZDMXLPSA-N
- Canonical SMILES
- COc3cccc(C=CC(=O)C1=Cc2ccccc2(OC1(=O)))c3
- Standard InChI
- InChI=1S/C19H14O4/c1-22-15-7-4-5-13(11-15)9-10-17(20)16-12-14-6-2-3-8-18(14)23-19(16)21/h2-12H,1H3/b10-9+
- Stored Murcko scaffold
- O1[CH]C([CH]C=Cc2ccccc2)=Cc3ccccc13
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.433
- 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 · K229-0982