Molecule card · MolClass #31718
24823401
24823401: 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
- 24823401Antifungal Pump Inhibitors · compound_name24823401Mitochondrial Fusion · compound_name
- MolClass ID
- 31718
- InChIKey
- OMGBOSSCVRHNAO-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C)Nc1nc(nc(n1)Cl)N(C#N)CN3C(=O)c2ccccc2S3(=O)(=O)
- Standard InChI
- InChI=1S/C16H16ClN7O3S/c1-3-10(2)19-15-20-14(17)21-16(22-15)23(8-18)9-24-13(25)11-6-4-5-7-12(11)28(24,26)27/h4-7,10H,3,9H2,1-2H3,(H,19,20,21,22)
- Stored Murcko scaffold
- n1cnc(nc1)NCN2Sc3ccccc3[CH]2
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
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 140.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.863 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.479
- 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 · 24823401
Mitochondrial Fusion
Dataset #19 · 24823401