Molecule card · MolClass #29976
860751
860751: 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
- 860751Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29976
- InChIKey
- LYDKEVWPTCLLBO-CAOOACKPSA-N
- Canonical SMILES
- CC2(C)(CC(=O)C(C=Nc1ccc(cn1)Cl)=C(O)C2)
- Standard InChI
- InChI=1S/C14H15ClN2O2/c1-14(2)5-11(18)10(12(19)6-14)8-17-13-4-3-9(15)7-16-13/h3-4,7-8,18H,5-6H2,1-2H3/b17-8+
- Stored Murcko scaffold
- n1ccccc1N=CC=2[CH]CCCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.735 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.665
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 860751