Molecule card · MolClass #46526
3715612
3715612: 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
- 3715612Mitochondrial Fusion · compound_name
- MolClass ID
- 46526
- InChIKey
- DMANTVHHICZKIV-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c3c(N)sc(C(=O)OC)c3(COC(=O)C2CC(=O)N(Cc1ccco1)C2)
- Standard InChI
- InChI=1S/C19H20N2O8S/c1-26-18(24)14-12(15(19(25)27-2)30-16(14)20)9-29-17(23)10-6-13(22)21(7-10)8-11-4-3-5-28-11/h3-5,10H,6-9,20H2,1-2H3
- Stored Murcko scaffold
- o1cccc1CN2[CH]CC([CH]OCc3cscc3)C2
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 166.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 436.438 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.269
- 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 · 3715612