Molecule card · MolClass #49324
24811567
24811567: 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
- 24811567Mitochondrial Fusion · compound_name
- MolClass ID
- 49324
- InChIKey
- QICNBNVEEHYXLU-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C5=CN(CCOC23(CC1CC(CC(C1)C2)C3))C=C(C(=O)OC)C5(c4ccsc4)
- Standard InChI
- InChI=1S/C25H31NO5S/c1-29-23(27)20-13-26(14-21(24(28)30-2)22(20)19-3-6-32-15-19)4-5-31-25-10-16-7-17(11-25)9-18(8-16)12-25/h3,6,13-18,22H,4-5,7-12H2,1-2H3
- Stored Murcko scaffold
- O(CCN1C=CC(C=C1)c2cscc2)C34CC5CC(CC(C5)C3)C4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 457.584 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.467
- 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 · 24811567