Molecule card · MolClass #43137
14726557
14726557: 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
- 14726557Mitochondrial Fusion · compound_name
- MolClass ID
- 43137
- InChIKey
- OEVRPSFYOJRUGA-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C(=O)Cn2nnc(n2)c3ccccc3(NC(=O)C(F)(F)F)
- Standard InChI
- InChI=1S/C18H14F3N5O3/c1-29-12-8-6-11(7-9-12)15(27)10-26-24-16(23-25-26)13-4-2-3-5-14(13)22-17(28)18(19,20)21/h2-9H,10H2,1H3,(H,22,28)
- Stored Murcko scaffold
- n1nn(nc1-c2ccccc2)C[CH]c3ccccc3
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.507
- 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 · 14726557