Molecule card · MolClass #49653
24789336
24789336: 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
- 24789336Mitochondrial Fusion · compound_name
- MolClass ID
- 49653
- InChIKey
- HWJISTMCCXOCBO-UHFFFAOYSA-N
- Canonical SMILES
- CCCCc1ccc(cc1)n3c(Cc2cccs2)nnc3S
- Standard InChI
- InChI=1S/C17H19N3S2/c1-2-3-5-13-7-9-14(10-8-13)20-16(18-19-17(20)21)12-15-6-4-11-22-15/h4,6-11H,2-3,5,12H2,1H3,(H,19,21)
- Stored Murcko scaffold
- n1nc(n(c1)-c2ccccc2)Cc3sccc3
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.
- 24796249#32362
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.486 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.173
- 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 · 24789336