Molecule card · MolClass #32258
856928
856928: 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
- 856928Antifungal Pump Inhibitors · compound_name856928Mitochondrial Fusion · compound_name
- MolClass ID
- 32258
- InChIKey
- JTWOFVRPBJPTHW-UHFFFAOYSA-N
- Canonical SMILES
- CCCc2nn(CCc1ccccn1)c(N)c2(CC)
- Standard InChI
- InChI=1S/C15H22N4/c1-3-7-14-13(4-2)15(16)19(18-14)11-9-12-8-5-6-10-17-12/h5-6,8,10H,3-4,7,9,11,16H2,1-2H3
- Stored Murcko scaffold
- n1ccccc1CCn2nccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.363 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.625
- 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 · 856928
Mitochondrial Fusion
Dataset #19 · 856928