Molecule card · MolClass #32583
24781132
24781132: 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
- 24781132Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32583
- InChIKey
- IZOZOASEAOOIMH-UHFFFAOYSA-N
- Canonical SMILES
- O=C2CN4NC(N(c1ccccc1)C4(=CN2c3ccc(cc3)Cl))=S
- Standard InChI
- InChI=1S/C17H13ClN4OS/c18-12-6-8-13(9-7-12)20-10-15-21(11-16(20)23)19-17(24)22(15)14-4-2-1-3-5-14/h1-10H,11H2,(H,19,24)
- Stored Murcko scaffold
- c1ccc(cc1)N2C=c3n(c[nH]n3C[CH]2)-c4ccccc4
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.
- 24783206#37401
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 70.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.831 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.923
- 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 · 24781132