Molecule card · MolClass #43285
24786134
24786134: 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
- 24786134Mitochondrial Fusion · compound_name
- MolClass ID
- 43285
- InChIKey
- ULXMDBMKRHHDBT-UHFFFAOYSA-N
- Canonical SMILES
- Cc4ccc(CN1CCN(CC1(CCO))Cc3cnc(N2CCOCC2)s3)o4
- Standard InChI
- InChI=1S/C20H30N4O3S/c1-16-2-3-18(27-16)14-24-6-5-22(13-17(24)4-9-25)15-19-12-21-20(28-19)23-7-10-26-11-8-23/h2-3,12,17,25H,4-11,13-15H2,1H3
- Stored Murcko scaffold
- n1cc(sc1N2CCOCC2)CN3CCN(Cc4occc4)CC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.544 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.129
- 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 · 24786134