Molecule card · MolClass #28332
24799312
24799312: 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
- 24799312Antifungal Pump Inhibitors · compound_name24799312Mitochondrial Fusion · compound_name
- MolClass ID
- 28332
- InChIKey
- PNNVLCCXSWLXKY-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C2(CCCC2)c4noc(CN(C)Cc3cccnc3)n4
- Standard InChI
- InChI=1S/C22H26N4O/c1-17-7-9-19(10-8-17)22(11-3-4-12-22)21-24-20(27-25-21)16-26(2)15-18-6-5-13-23-14-18/h5-10,13-14H,3-4,11-12,15-16H2,1-2H3
- Stored Murcko scaffold
- n1cccc(c1)CNCc2nc(no2)C3(c4ccccc4)CCCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.469 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.344
- 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 · 24799312
Mitochondrial Fusion
Dataset #19 · 24799312