Molecule card · MolClass #30124
24812936
24812936: 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
- 24812936Antifungal Pump Inhibitors · compound_name24812936Mitochondrial Fusion · compound_name
- MolClass ID
- 30124
- InChIKey
- KPVSTLSJDCJCAM-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C(C)N3N=Nc2c(cc(c1ccccc1)s2)C3(=O)
- Standard InChI
- InChI=1S/C15H13N3O3S/c1-9(15(20)21-2)18-14(19)11-8-12(22-13(11)16-17-18)10-6-4-3-5-7-10/h3-9H,1-2H3
- Stored Murcko scaffold
- n1ncc2cc(sc2n1)-c3ccccc3
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.
- 24812991#39204
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 99.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.349 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.31
- 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 · 24812936
Mitochondrial Fusion
Dataset #19 · 24812936