Molecule card · MolClass #39993
14737413
14737413: 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
- 14737413Mitochondrial Fusion · compound_name
- MolClass ID
- 39993
- InChIKey
- FIMZPIPHFUPFON-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1C4NN=C(c3cccc2ccccc23)S4)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C19H15N3O3S/c1-25-17-10-9-13(22(23)24)11-16(17)19-21-20-18(26-19)15-8-4-6-12-5-2-3-7-14(12)15/h2-11,19,21H,1H3
- Stored Murcko scaffold
- N=1NC(SC1c2cccc3ccccc32)c4ccccc4
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
- 2
- 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
- 102.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.554
- 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 · 14737413