Molecule card · MolClass #14881
1917969
1917969: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 7977831Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 14881
- InChIKey
- TXIZUPRKXYUHNR-XBXARRHUSA-N
- Canonical SMILES
- O=C1CCC2CCCC(=CC=C(Cl)Cl)C2(O1)
- Standard InChI
- InChI=1S/C12H10Cl2O2/c13-10(14)6-4-8-2-1-3-9-5-7-11(15)16-12(8)9/h4-7H,1-3H2/b8-4+
- Stored Murcko scaffold
- O1[CH]C=CC2=C1[CH]CCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 17.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.113 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.169
- 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 · 1917969
Antifungal Pump Inhibitors
Dataset #18 · 7977831