Molecule card · MolClass #34809
22414526
22414526: 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
- 22414526Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34809
- InChIKey
- KIDGNVVUPYJFSX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)NC(NN(C)c2nc(C)cnc2(C))=S
- Standard InChI
- InChI=1S/C15H19N5S/c1-10-5-7-13(8-6-10)18-15(21)19-20(4)14-12(3)16-9-11(2)17-14/h5-9H,1-4H3,(H2,18,19,21)
- Stored Murcko scaffold
- n1ccnc(c1)NN[CH]Nc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.412 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.435
- 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 · 22414526