Molecule card · MolClass #32495
864052
864052: 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
- 864052Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32495
- InChIKey
- OJHHZRVIYJWGFE-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C4=C(C(=O)N1c2ccccc2Cl)Sc5nc3ccccc3n45
- Standard InChI
- InChI=1S/C17H8ClN3O2S/c18-9-5-1-3-7-11(9)21-15(22)13-14(16(21)23)24-17-19-10-6-2-4-8-12(10)20(13)17/h1-8H
- Stored Murcko scaffold
- n1c2ccccc2n-3c1Sc4cn(cc43)-c5ccccc5
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.784 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.282
- 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 · 864052