Molecule card · MolClass #51868
14724569
14724569: 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
- 14724569Mitochondrial Fusion · compound_name
- MolClass ID
- 51868
- InChIKey
- YYSJHNTZISOVJS-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C5N(CC34(CC2CC(CC(C2)C3)C4))C(=O)CS5
- Standard InChI
- InChI=1S/C21H27NO2S/c1-24-18-4-2-17(3-5-18)20-22(19(23)12-25-20)13-21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,14-16,20H,6-13H2,1H3
- Stored Murcko scaffold
- S1C[CH]N(CC23CC4CC(CC(C4)C2)C3)C1c5ccccc5
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.
- 4249496#28077
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.511 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.139
- 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 · 14724569