Molecule card · MolClass #38370
17509566
17509566: 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
- 17509566Mitochondrial Fusion · compound_name
- MolClass ID
- 38370
- InChIKey
- BBKZLAIWZXLCCF-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2c1CCCCCc1sc2N4C(=O)Nc3ccccc3N4(O)
- Standard InChI
- InChI=1S/C19H21N3O4S/c1-2-26-18(23)16-12-8-4-3-5-11-15(12)27-17(16)21-19(24)20-13-9-6-7-10-14(13)22(21)25/h6-7,9-10,25H,2-5,8,11H2,1H3,(H,20,24)
- Stored Murcko scaffold
- s1c(cc2c1CCCCC2)N3[CH]Nc4ccccc4N3
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.
- 17387939#38575
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.455 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.32
- 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 · 17509566