Molecule card · MolClass #40214
24826033
24826033: 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
- 24826033Mitochondrial Fusion · compound_name
- MolClass ID
- 40214
- InChIKey
- BUAZKWABYOLJPD-OEAKJJBVSA-N
- Canonical SMILES
- COc3ccc(CCN=C(C)C2=C(O)OC(c1ccccc1)C2(=O))cc3(OC)
- Standard InChI
- InChI=1S/C22H23NO5/c1-14(23-12-11-15-9-10-17(26-2)18(13-15)27-3)19-20(24)21(28-22(19)25)16-7-5-4-6-8-16/h4-10,13,21,25H,11-12H2,1-3H3/b23-14+
- Stored Murcko scaffold
- N(=CC1=COC([CH]1)c2ccccc2)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
- 4
- 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
- 77.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.014
- 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 · 24826033