Molecule card · MolClass #29961
24824036
24824036: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24824036Antifungal Pump Inhibitors · compound_name24824036Mitochondrial Fusion · compound_name
- MolClass ID
- 29961
- InChIKey
- NZTSVBBEVNIFFP-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)CSc2nnc1ccc(nn12)c3ccco3
- Standard InChI
- InChI=1S/C11H9N5O2S/c12-9(17)6-19-11-14-13-10-4-3-7(15-16(10)11)8-2-1-5-18-8/h1-5H,6H2,(H2,12,17)
- Stored Murcko scaffold
- n1nc2ccc(nn2c1)-c3occc3
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.
- 24815918#37943
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 124.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.288 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.815
- 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 · 24824036
Mitochondrial Fusion
Dataset #19 · 24824036