Molecule card · MolClass #43726
17386153
17386153: 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
- 17386153Mitochondrial Fusion · compound_name
- MolClass ID
- 43726
- InChIKey
- DPUVNPKNPUCWQE-UHFFFAOYSA-N
- Canonical SMILES
- CCN3C=C(Cc1ccccc1(C))C=4OC(N)=C(C#N)C(c2ccccc2(C))C=4(C3)
- Standard InChI
- InChI=1S/C26H27N3O/c1-4-29-15-20(13-19-11-7-5-9-17(19)2)25-23(16-29)24(22(14-27)26(28)30-25)21-12-8-6-10-18(21)3/h5-12,15,24H,4,13,16,28H2,1-3H3
- Stored Murcko scaffold
- O1C=CC(c2ccccc2)C3=C1C(=CNC3)Cc4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.513 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.12
- 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 · 17386153