Molecule card · MolClass #31850
24792334
24792334: 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
- 24792334Antifungal Pump Inhibitors · compound_name24792334Mitochondrial Fusion · compound_name
- MolClass ID
- 31850
- InChIKey
- CZOYMJXSBGSWQN-UHFFFAOYSA-N
- Canonical SMILES
- CCS(=O)(=O)N1CCN(CC1)C=3C=NN(c2ccccc2)C(=O)C=3Cl
- Standard InChI
- InChI=1S/C16H19ClN4O3S/c1-2-25(23,24)20-10-8-19(9-11-20)14-12-18-21(16(22)15(14)17)13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3
- Stored Murcko scaffold
- N1=CC(=C[CH]N1c2ccccc2)N3CCNCC3
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
- 7
- 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
- 81.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.867 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.59
- 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 · 24792334
Mitochondrial Fusion
Dataset #19 · 24792334