Molecule card · MolClass #45111
24832067
24832067: 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
- 24832067Mitochondrial Fusion · compound_name
- MolClass ID
- 45111
- InChIKey
- RZRPPPRBJOJFMQ-UHFFFAOYSA-N
- Canonical SMILES
- COCCNc1nc(cs1)c3cc(C)n(CCc2ccc(cc2)OC)c3(C)
- Standard InChI
- InChI=1S/C21H27N3O2S/c1-15-13-19(20-14-27-21(23-20)22-10-12-25-3)16(2)24(15)11-9-17-5-7-18(26-4)8-6-17/h5-8,13-14H,9-12H2,1-4H3,(H,22,23)
- Stored Murcko scaffold
- n1cscc1-c2ccn(c2)CCc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.525 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.588
- 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 · 24832067