Molecule card · MolClass #42294
4250516
4250516: 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
- 4250516Mitochondrial Fusion · compound_name
- MolClass ID
- 42294
- InChIKey
- MLACBJKENUYVQI-UHFFFAOYSA-N
- Canonical SMILES
- NC3(N)(OC(CN1C(=O)c2ccccc2(C1(=O)))CS3)
- Standard InChI
- InChI=1S/C12H13N3O3S/c13-12(14)18-7(6-19-12)5-15-10(16)8-3-1-2-4-9(8)11(15)17/h1-4,7H,5-6,13-14H2
- Stored Murcko scaffold
- O1CSCC1Cn2cc3ccccc3c2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.137
- 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 · 4250516