Molecule card · MolClass #16478
1982734
1982734: 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
- 16478
- InChIKey
- GINTXTIAMJBYAE-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)C2C3CCC1C(OC(=O)C12)C3Cl
- Standard InChI
- InChI=1S/C10H11ClO4/c11-7-3-1-2-4-6(5(3)9(12)13)10(14)15-8(4)7/h3-8H,1-2H2,(H,12,13)
- Stored Murcko scaffold
- O1[CH]C2CC3CCC2C1C3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 230.645 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.577
- 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 · 1982734