Molecule card · MolClass #47700
14742055
14742055: 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
- 14742055Mitochondrial Fusion · compound_name
- MolClass ID
- 47700
- InChIKey
- TVXMRIKDYDUFPN-UHFFFAOYSA-N
- Canonical SMILES
- COc3cc(CNc2ccccc2(OC1=CC(=O)N(C)C(=O)N1(C)))cc(OC)c3(OC)
- Standard InChI
- InChI=1S/C22H25N3O6/c1-24-19(26)12-20(25(2)22(24)27)31-16-9-7-6-8-15(16)23-13-14-10-17(28-3)21(30-5)18(11-14)29-4/h6-12,23H,13H2,1-5H3
- Stored Murcko scaffold
- n1cnc(Oc2ccccc2NCc3ccccc3)cc1
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
- 5
- 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
- 89.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 427.451 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.215
- 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 · 14742055