Molecule card · MolClass #46567
4255500
4255500: 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
- 4255500Mitochondrial Fusion · compound_name
- MolClass ID
- 46567
- InChIKey
- ILTGJUUOUMYSPI-UHFFFAOYSA-N
- Canonical SMILES
- CC1Cc2cc(ccc2(O1))C(=O)C5=C(O)C(=O)N(Cc3ccco3)C5(c4cccs4)
- Standard InChI
- InChI=1S/C23H19NO5S/c1-13-10-15-11-14(6-7-17(15)29-13)21(25)19-20(18-5-3-9-30-18)24(23(27)22(19)26)12-16-4-2-8-28-16/h2-9,11,13,20,26H,10,12H2,1H3
- Stored Murcko scaffold
- o1cccc1CN2[CH]C=C([CH]c3ccc4OCCc4c3)C2c5sccc5
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.468 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.14
- 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 · 4255500