Molecule card · MolClass #39453
864061
864061: 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
- 864061Mitochondrial Fusion · compound_name
- MolClass ID
- 39453
- InChIKey
- GPQSOTRUYIIVPJ-KNVGNIICSA-N
- Canonical SMILES
- O=C(NCc1cccs1)C3CSC4c2ccccc2C(=O)N34
- Standard InChI
- InChI=1S/C16H14N2O2S2/c19-14(17-8-10-4-3-7-21-10)13-9-22-16-12-6-2-1-5-11(12)15(20)18(13)16/h1-7,13,16H,8-9H2,(H,17,19)/t13-,16?/m0/s1
- Stored Murcko scaffold
- s1cccc1CN[CH]C2N3[CH]c4ccccc4C3SC2
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
- 102.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.427 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.81
- 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 · 864061