Molecule card · MolClass #40577
3712926
3712926: 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
- 3712926Mitochondrial Fusion · compound_name
- MolClass ID
- 40577
- InChIKey
- UQKMOIZEBXMTTJ-UHFFFAOYSA-N
- Canonical SMILES
- COCCCN(C(=O)c1cccnc1SC)C=3C(=O)NC(=O)N(Cc2ccccc2)C=3(N)
- Standard InChI
- InChI=1S/C22H25N5O4S/c1-31-13-7-12-26(21(29)16-10-6-11-24-20(16)32-2)17-18(23)27(22(30)25-19(17)28)14-15-8-4-3-5-9-15/h3-6,8-11H,7,12-14,23H2,1-2H3,(H,25,28,30)
- Stored Murcko scaffold
- n1cccc(c1)[CH][N]C=2[CH]N[CH]N(C2)Cc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 143.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 455.532 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.837
- 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 · 3712926