Molecule card · MolClass #51163
17402769
17402769: 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
- 17402769Mitochondrial Fusion · compound_name
- MolClass ID
- 51163
- InChIKey
- OTLIAQMNEJBBEC-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc2CCN3C(=O)c4cnc5c(cnn5(c4(CC3(c2(cc1(OC))))))c6ccc(F)cc6
- Standard InChI
- InChI=1S/C25H21FN4O3/c1-32-22-9-15-7-8-29-20(17(15)10-23(22)33-2)11-21-19(25(29)31)12-27-24-18(13-28-30(21)24)14-3-5-16(26)6-4-14/h3-6,9-10,12-13,20H,7-8,11H2,1-2H3
- Stored Murcko scaffold
- n1cc2[CH]N3CCc4ccccc4C3Cc2n5ncc(-c6ccccc6)c15
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 444.459 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.261
- 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 · 17402769