Molecule card · MolClass #49292
24814015
24814015: 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
- 24814015Mitochondrial Fusion · compound_name
- MolClass ID
- 49292
- InChIKey
- FBORSIAAQPABHS-UHFFFAOYSA-N
- Canonical SMILES
- CC3CCCC(NC(=O)CNC(N(Cc1ccccc1)Cc2cccs2)=S)C3(C)
- Standard InChI
- InChI=1S/C23H31N3OS2/c1-17-8-6-12-21(18(17)2)25-22(27)14-24-23(28)26(16-20-11-7-13-29-20)15-19-9-4-3-5-10-19/h3-5,7,9-11,13,17-18,21H,6,8,12,14-16H2,1-2H3,(H,24,28)(H,25,27)
- Stored Murcko scaffold
- s1cccc1CN([CH]NC[CH]NC2CCCCC2)Cc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 429.645 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.975
- 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 · 24814015