Molecule card · MolClass #32102
862348
862348: 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
- 862348Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32102
- InChIKey
- MZTVUVXXOSTNDW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CC2(O)(C(=O)Nc1cc(cc(c12)Cl)Cl))c3ccncc3
- Standard InChI
- InChI=1S/C15H10Cl2N2O3/c16-9-5-10(17)13-11(6-9)19-14(21)15(13,22)7-12(20)8-1-3-18-4-2-8/h1-6,22H,7H2,(H,19,21)
- Stored Murcko scaffold
- n1ccc(cc1)[CH]CC2[CH]Nc3ccccc32
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.158 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.681
- 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 · 862348