Molecule card · MolClass #38073
22404972
22404972: 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
- 22404972Mitochondrial Fusion · compound_name
- MolClass ID
- 38073
- InChIKey
- IBDBVEYUXOTRAO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C[n+]1ccsc1)c2ccccc2
- Standard InChI
- InChI=1S/C11H10NOS/c13-11(8-12-6-7-14-9-12)10-4-2-1-3-5-10/h1-7,9H,8H2/q+1
- Stored Murcko scaffold
- s1cc[n+](c1)C[CH]c2ccccc2
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.
- 47196078#27171
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 204.27 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.575
- 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 · 22404972