Molecule card · MolClass #48713
7971469
7971469: 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
- 7971469Mitochondrial Fusion · compound_name
- MolClass ID
- 48713
- InChIKey
- ZITPQEBEVBBOMR-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C(c3c(O)n2nc(C)nc2s3)N4CCCCC4
- Standard InChI
- InChI=1S/C18H22N4O2S/c1-12-19-18-22(20-12)17(23)16(25-18)15(21-10-4-3-5-11-21)13-6-8-14(24-2)9-7-13/h6-9,15,23H,3-5,10-11H2,1-2H3
- Stored Murcko scaffold
- n1cnn2cc(sc12)C(c3ccccc3)N4CCCCC4
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.
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
- 91.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.46 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.829
- 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 · 7971469