Molecule card · MolClass #45039
24833784
24833784: 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
- 24833784Mitochondrial Fusion · compound_name
- MolClass ID
- 45039
- InChIKey
- VTNHRKQUJURHRO-UHFFFAOYSA-N
- Canonical SMILES
- CCCc1cc(O)nc(n1)SCC(=O)c2cc(C)n(c2(C))c3cc(C)on3
- Standard InChI
- InChI=1S/C19H22N4O3S/c1-5-6-14-9-18(25)21-19(20-14)27-10-16(24)15-7-11(2)23(13(15)4)17-8-12(3)26-22-17/h7-9H,5-6,10H2,1-4H3,(H,20,21,25)
- Stored Murcko scaffold
- n1occc1-n2ccc(c2)[CH]CSc3ncccn3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.47 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.455
- 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 · 24833784