Molecule card · MolClass #30287
24800036
24800036: 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
- 24800036Antifungal Pump Inhibitors · compound_name24800036Mitochondrial Fusion · compound_name
- MolClass ID
- 30287
- InChIKey
- JSIFRYGOPOKALU-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccn4c(c1)nc(C(=O)N2CCCCCC2)c4(CNCCn3cccn3)
- Standard InChI
- InChI=1S/C21H28N6O/c1-17-7-13-27-18(16-22-9-14-26-12-6-8-23-26)20(24-19(27)15-17)21(28)25-10-4-2-3-5-11-25/h6-8,12-13,15,22H,2-5,9-11,14,16H2,1H3
- Stored Murcko scaffold
- n1cccn1CCNCc2c(nc3ccccn32)[CH]N4CCCCCC4
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
- 5
- 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
- 67.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.487 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.127
- 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 · 24800036
Mitochondrial Fusion
Dataset #19 · 24800036