Molecule card · MolClass #40115
7974917
7974917: 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
- 7974917Mitochondrial Fusion · compound_name
- MolClass ID
- 40115
- InChIKey
- LDLKUNXNYVANLX-UHFFFAOYSA-N
- Canonical SMILES
- CC(Nc1nnc(nc1(O))S)C(=O)OCc2ccccc2
- Standard InChI
- InChI=1S/C13H14N4O3S/c1-8(14-10-11(18)15-13(21)17-16-10)12(19)20-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,14,16)(H2,15,17,18,21)
- Stored Murcko scaffold
- n1nc(cnc1)NC[CH]OCc2ccccc2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 136.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.43
- 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 · 7974917