Molecule card · MolClass #27568
24783062
24783062: 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
- 24783062Antifungal Pump Inhibitors · compound_name24783062Mitochondrial Fusion · compound_name
- MolClass ID
- 27568
- InChIKey
- XBMBIXPMTSFVEF-VXGBXAGGSA-N
- Canonical SMILES
- CC2CC1(CCCC[N+]1(C)(C))(CC2(C))
- Standard InChI
- InChI=1S/C13H26N/c1-11-9-13(10-12(11)2)7-5-6-8-14(13,3)4/h11-12H,5-10H2,1-4H3/q+1/t11-,12-/m1/s1
- Stored Murcko scaffold
- C1CCC2(CCCC2)[NH2+]C1
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 0 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 196.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.005
- 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 · 24783062
Mitochondrial Fusion
Dataset #19 · 24783062