Molecule card · MolClass #30193
17515086
17515086: 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
- 17515086Antifungal Pump Inhibitors · compound_name17515086Mitochondrial Fusion · compound_name
- MolClass ID
- 30193
- InChIKey
- ITVRTRGXOJTNSM-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c1nc(C)cc(n1)SC(NC(=O)c2ccccc2)C(Cl)(Cl)Cl
- Standard InChI
- InChI=1S/C17H18Cl3N3OS/c1-10(2)14-21-11(3)9-13(22-14)25-16(17(18,19)20)23-15(24)12-7-5-4-6-8-12/h4-10,16H,1-3H3,(H,23,24)
- Stored Murcko scaffold
- n1cnc(SCN[CH]c2ccccc2)cc1
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.
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 418.77 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.403
- 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 · 17515086
Mitochondrial Fusion
Dataset #19 · 17515086