Molecule card · MolClass #32433
49672164
49672164: 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
- 49672164Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32433
- InChIKey
- DPMGIKOJHXBZMW-SRZZPIQSSA-N
- Canonical SMILES
- COc1ccc(cc1)C=NN2C=NC4=C(C2(=O))SC(N4(c3ccccc3))=S
- Standard InChI
- InChI=1S/C19H14N4O2S2/c1-25-15-9-7-13(8-10-15)11-21-22-12-20-17-16(18(22)24)27-19(26)23(17)14-5-3-2-4-6-14/h2-12H,1H3/b21-11+
- Stored Murcko scaffold
- N1=CN(N=Cc2ccccc2)[CH]C=3S[CH]N(c4ccccc4)C13
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.473 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.807
- 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 · 49672164