Molecule card · MolClass #41491
857334
857334: 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
- 857334Mitochondrial Fusion · compound_name
- MolClass ID
- 41491
- InChIKey
- CYCQKICJYKYVLK-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)NC(=O)C2CSC3c4ccccc4(C(=O)N23)
- Standard InChI
- InChI=1S/C18H16N2O3S/c1-23-12-8-6-11(7-9-12)19-16(21)15-10-24-18-14-5-3-2-4-13(14)17(22)20(15)18/h2-9,15,18H,10H2,1H3,(H,19,21)
- Stored Murcko scaffold
- S1CC([CH]Nc2ccccc2)N3[CH]c4ccccc4C13
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
- 4
- 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
- 83.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.519
- 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 · 857334