Molecule card · MolClass #40382
858132
858132: 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
- 858132Mitochondrial Fusion · compound_name
- MolClass ID
- 40382
- InChIKey
- VUFFMJMLNAVBOP-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc1C(OC(=O)c1c2(OC))C=4C(=O)N=C(N(c3ccccc3)C=4(O))SC
- Standard InChI
- InChI=1S/C21H18N2O6S/c1-27-13-10-9-12-14(17(13)28-2)20(26)29-16(12)15-18(24)22-21(30-3)23(19(15)25)11-7-5-4-6-8-11/h4-10,16,25H,1-3H3
- Stored Murcko scaffold
- N=1[CH]C(=CN(C1)c2ccccc2)C3O[CH]c4ccccc43
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 426.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.759
- 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 · 858132