Molecule card · MolClass #31304
49822861
49822861: 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
- 49822861Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31304
- InChIKey
- CBZRZFKLYSGYOS-JTQLQIEISA-N
- Canonical SMILES
- Cc1ccsc1C(=O)NC(C)c3nnc2ccccn23
- Standard InChI
- InChI=1S/C14H14N4OS/c1-9-6-8-20-12(9)14(19)15-10(2)13-17-16-11-5-3-4-7-18(11)13/h3-8,10H,1-2H3,(H,15,19)/t10-/m0/s1
- Stored Murcko scaffold
- n1nc(n2ccccc12)CN[CH]c3sccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.669
- 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 · 49822861