Molecule card · MolClass #40775
4265032
4265032: 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
- 4265032Mitochondrial Fusion · compound_name
- MolClass ID
- 40775
- InChIKey
- RKMVKCGGUAHNCB-UHFFFAOYSA-N
- Canonical SMILES
- CCc2c(C)scc2(C(=O)NCc1cnn(C)c1)
- Standard InChI
- InChI=1S/C13H17N3OS/c1-4-11-9(2)18-8-12(11)13(17)14-5-10-6-15-16(3)7-10/h6-8H,4-5H2,1-3H3,(H,14,17)
- Stored Murcko scaffold
- n1cc(c[nH]1)CN[CH]c2cscc2
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
- 3
- 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
- 75.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.36 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.518
- 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 · 4265032