Molecule card · MolClass #24777
8012-3364
8012-3364: 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
- 8012-3364Compound aggregation · compound_name
- MolClass ID
- 24777
- InChIKey
- KKUAGPPXBASLAN-UHFFFAOYSA-N
- Canonical SMILES
- COc3cc5c(cc3(NC(=O)COc1ccc2ccccc2(c1)))oc4ccccc45
- Standard InChI
- InChI=1S/C25H19NO4/c1-28-24-13-20-19-8-4-5-9-22(19)30-23(20)14-21(24)26-25(27)15-29-18-11-10-16-6-2-3-7-17(16)12-18/h2-14H,15H2,1H3,(H,26,27)
- Stored Murcko scaffold
- o1c2ccccc2c3ccc(cc13)N[CH]COc4ccc5ccccc5c4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.424 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.255
- 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 · 8012-3364