Molecule card · MolClass #30549
24799950
24799950: 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
- 24799950Antifungal Pump Inhibitors · compound_name24799950Mitochondrial Fusion · compound_name
- MolClass ID
- 30549
- InChIKey
- CVVXJWWZEUZRCH-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCc1nnc(o1)C2(CCC2)c3ccc(cc3)Cl)NC4CC4
- Standard InChI
- InChI=1S/C18H20ClN3O2/c19-13-4-2-12(3-5-13)18(10-1-11-18)17-22-21-16(24-17)9-8-15(23)20-14-6-7-14/h2-5,14H,1,6-11H2,(H,20,23)
- Stored Murcko scaffold
- n1nc(oc1CC[CH]NC2CC2)C3(c4ccccc4)CCC3
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
- 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
- 68.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.824 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.418
- 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 · 24799950
Mitochondrial Fusion
Dataset #19 · 24799950