Molecule card · MolClass #32392
14735392
14735392: 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
- 14735392Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32392
- InChIKey
- ZBOBLWFBCQZFJY-UHFFFAOYSA-N
- Canonical SMILES
- O=C3C=C(C(=O)NCc1ccc(cc1)Cl)N4N=C(c2ccccc2)SC4(=N3)
- Standard InChI
- InChI=1S/C19H13ClN4O2S/c20-14-8-6-12(7-9-14)11-21-17(26)15-10-16(25)22-19-24(15)23-18(27-19)13-4-2-1-3-5-13/h1-10H,11H2,(H,21,26)
- Stored Murcko scaffold
- N=1[CH]C=C([CH]NCc2ccccc2)N3N=C(SC13)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.852 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.151
- 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 · 14735392