Molecule card · MolClass #46933
24797723
24797723: 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
- 24797723Mitochondrial Fusion · compound_name
- MolClass ID
- 46933
- InChIKey
- XEQULGDRLPZBKT-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CCN1CCN(CC1(CCO))Cc3cnc(c2ccccc2)s3
- Standard InChI
- InChI=1S/C21H31N3OS/c1-17(2)8-10-24-12-11-23(15-19(24)9-13-25)16-20-14-22-21(26-20)18-6-4-3-5-7-18/h3-7,14,17,19,25H,8-13,15-16H2,1-2H3
- Stored Murcko scaffold
- n1cc(sc1-c2ccccc2)CN3CCNCC3
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.
- 24786159#41610
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.557 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.73
- 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 · 24797723