Molecule card · MolClass #40459
24799596
24799596: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24799596Mitochondrial Fusion · compound_name
- MolClass ID
- 40459
- InChIKey
- LISPJOUHPHFRAV-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)=CCN2CCN(Cc1cnc(nc1)SC)CC2(CCO)
- Standard InChI
- InChI=1S/C17H28N4OS/c1-14(2)4-6-21-8-7-20(13-16(21)5-9-22)12-15-10-18-17(23-3)19-11-15/h4,10-11,16,22H,5-9,12-13H2,1-3H3
- Stored Murcko scaffold
- n1cncc(c1)CN2CCNCC2
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
- 77.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.497 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.841
- 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.
Mitochondrial Fusion
Dataset #19 · 24799596