Molecule card · MolClass #29531
17406834
17406834: 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
- 17406834Antifungal Pump Inhibitors · compound_name17406834Mitochondrial Fusion · compound_name
- MolClass ID
- 29531
- InChIKey
- ZNHZHXURZZCWDO-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C2NC(=O)c5c(N2)c4c(nc(C)c(C(C)=O)c4(c3ccc(cc3)Cl))s5
- Standard InChI
- InChI=1S/C25H20ClN3O3S/c1-12-18(13(2)30)19(14-4-8-16(26)9-5-14)20-21-22(33-25(20)27-12)24(31)29-23(28-21)15-6-10-17(32-3)11-7-15/h4-11,23,28H,1-3H3,(H,29,31)
- Stored Murcko scaffold
- n1ccc(-c2ccccc2)c3c1sc4[CH]NC(Nc43)c5ccccc5
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.
- 17387496#48198
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 108.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 477.965 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.87
- 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 · 17406834
Mitochondrial Fusion
Dataset #19 · 17406834