Molecule card · MolClass #40361
7978083
7978083: 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
- 7978083Mitochondrial Fusion · compound_name
- MolClass ID
- 40361
- InChIKey
- XSSYWYOQJHECEX-UHFFFAOYSA-N
- Canonical SMILES
- CCSc1c(ccs1)C4C(C#N)=C(N)N(c2cccnc2)C=3CC(C)(C)CC(=O)C=34
- Standard InChI
- InChI=1S/C23H24N4OS2/c1-4-29-22-15(7-9-30-22)19-16(12-24)21(25)27(14-6-5-8-26-13-14)17-10-23(2,3)11-18(28)20(17)19/h5-9,13,19H,4,10-11,25H2,1-3H3
- Stored Murcko scaffold
- n1cccc(c1)N2C=CC(c3cscc3)C=4[CH]CCCC42
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 136.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 436.596 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.379
- 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 · 7978083