Molecule card · MolClass #42129
7972394
7972394: 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
- 7972394Mitochondrial Fusion · compound_name
- MolClass ID
- 42129
- InChIKey
- QRJPYXCFWYTODY-YFHOEESVSA-N
- Canonical SMILES
- C=CCSC2=NC(=Cc1ccc(C)o1)C(=O)S2
- Standard InChI
- InChI=1S/C12H11NO2S2/c1-3-6-16-12-13-10(11(14)17-12)7-9-5-4-8(2)15-9/h3-5,7H,1,6H2,2H3/b10-7-
- Stored Murcko scaffold
- N1=CS[CH]C1=Cc2occc2
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.
- 24796019#42260
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.84
- 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 · 7972394