Molecule card · MolClass #16053
1932839
1932839: 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
- 16053
- InChIKey
- HGEKTLUIVASDNQ-VCHYOVAHSA-N
- Canonical SMILES
- CC3CC(=O)Oc2c3(ccc(O)c2(C=NC1CCCCC1))
- Standard InChI
- InChI=1S/C17H19NO3/c1-11-9-16(20)21-17-13(11)7-8-15(19)14(17)10-18-12-5-3-2-4-6-12/h7-10,12,19H,2-6H2,1H3/b18-10+
- Stored Murcko scaffold
- N(=Cc1cccc2C=C[CH]Oc12)C3CCCCC3
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
- 3
- 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
- 49.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.9
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1932839