Molecule card · MolClass #33923
3713338
3713338: 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
- 3713338Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33923
- InChIKey
- NRTMVMXNIYORIQ-FCQUAONHSA-N
- Canonical SMILES
- CC4=CSC(=NC2=C(C)N(C)N(c1ccccc1)C2(=O))N4(Cc3ccccc3)
- Standard InChI
- InChI=1S/C22H22N4OS/c1-16-15-28-22(25(16)14-18-10-6-4-7-11-18)23-20-17(2)24(3)26(21(20)27)19-12-8-5-9-13-19/h4-13,15H,14H2,1-3H3/b23-22-
- Stored Murcko scaffold
- N(C1=CNN([CH]1)c2ccccc2)=C3SC=CN3Cc4ccccc4
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
- 64.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.503 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.37
- 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 · 3713338