Molecule card · MolClass #47390
844929
844929: 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
- 844929Mitochondrial Fusion · compound_name
- MolClass ID
- 47390
- InChIKey
- IELRODMNRUHCOG-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(ccc1n2cnnn2)NC(=O)Cc3cccs3
- Standard InChI
- InChI=1S/C14H13N5O2S/c1-21-13-7-10(4-5-12(13)19-9-15-17-18-19)16-14(20)8-11-3-2-6-22-11/h2-7,9H,8H2,1H3,(H,16,20)
- Stored Murcko scaffold
- n1ncn(n1)-c2ccc(cc2)N[CH]Cc3sccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.536
- 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 · 844929