Molecule card · MolClass #28813
4245064
4245064: 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
- 4245064Antifungal Pump Inhibitors · compound_name4245064Mitochondrial Fusion · compound_name
- MolClass ID
- 28813
- InChIKey
- KMJUSGMMMQAWGB-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)CCCC=2Nc1ccccc1S(=O)(=O)N=2
- Standard InChI
- InChI=1S/C11H13N3O3S/c12-10(15)6-3-7-11-13-8-4-1-2-5-9(8)18(16,17)14-11/h1-2,4-5H,3,6-7H2,(H2,12,15)(H,13,14)
- Stored Murcko scaffold
- N=1Sc2ccccc2NC1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.306 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.316
- 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 · 4245064
Mitochondrial Fusion
Dataset #19 · 4245064