Molecule card · MolClass #37429
24828291
24828291: 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
- 24828291Mitochondrial Fusion · compound_name
- MolClass ID
- 37429
- InChIKey
- FLYPGOLRUGXKMK-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccccc3(CNC(=O)CSC2=NN1C(=O)C(=NN=C1S2)C(C)(C)C)
- Standard InChI
- InChI=1S/C18H21N5O3S2/c1-18(2,3)14-15(25)23-16(21-20-14)28-17(22-23)27-10-13(24)19-9-11-7-5-6-8-12(11)26-4/h5-8H,9-10H2,1-4H3,(H,19,24)
- Stored Murcko scaffold
- N=1N=C2SC(=NN2[CH]C1)SC[CH]NCc3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 146.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 419.524 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.978
- 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 · 24828291