Molecule card · MolClass #39980
24799827
24799827: 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
- 24799827Mitochondrial Fusion · compound_name
- MolClass ID
- 39980
- InChIKey
- VMABZOBXPWMPLC-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c3csc(CN2CCN(Cc1ccc(C)cc1)C(CCO)C2)n3
- Standard InChI
- InChI=1S/C21H31N3OS/c1-16(2)20-15-26-21(22-20)14-23-9-10-24(19(13-23)8-11-25)12-18-6-4-17(3)5-7-18/h4-7,15-16,19,25H,8-14H2,1-3H3
- Stored Murcko scaffold
- n1ccsc1CN2CCN(Cc3ccccc3)CC2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 67.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.557 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.55
- 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 · 24799827