Molecule card · MolClass #49023
24828319
24828319: 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
- 24828319Mitochondrial Fusion · compound_name
- MolClass ID
- 49023
- InChIKey
- LBSYHUVNEMBASV-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3c(C)c2c(nc(CSc1ccccc1)nc2s3)N4CCCN(C)CC4
- Standard InChI
- InChI=1S/C23H28N4O2S2/c1-4-29-23(28)20-16(2)19-21(27-12-8-11-26(3)13-14-27)24-18(25-22(19)31-20)15-30-17-9-6-5-7-10-17/h5-7,9-10H,4,8,11-15H2,1-3H3
- Stored Murcko scaffold
- n1c(nc(c2ccsc12)N3CCNCCC3)CSc4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 456.627 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.092
- 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 · 24828319