Molecule card · MolClass #36682
864148
864148: 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
- 864148Mitochondrial Fusion · compound_name
- MolClass ID
- 36682
- InChIKey
- KBNCACLVDAJWBN-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccccc1C2c3c(O)nn(C(CC)CC)c3(NC(=O)CS2)
- Standard InChI
- InChI=1S/C19H25N3O3S/c1-4-12(5-2)22-18-16(19(24)21-22)17(26-11-15(23)20-18)13-9-7-8-10-14(13)25-6-3/h7-10,12,17H,4-6,11H2,1-3H3,(H,20,23)(H,21,24)
- Stored Murcko scaffold
- n1cc2c([nH]1)N[CH]CSC2c3ccccc3
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.
- 4258907#31115
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.487 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.816
- 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 · 864148