Molecule card · MolClass #48507
4251049
4251049: 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
- 4251049Mitochondrial Fusion · compound_name
- MolClass ID
- 48507
- InChIKey
- YDOWBSPJIZKGSQ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c3nc4NC(C)=C(C(N)=O)C(c2ccncc2)n4(n3)
- Standard InChI
- InChI=1S/C19H18N6O2/c1-11-15(17(20)26)16(12-7-9-21-10-8-12)25-19(22-11)23-18(24-25)13-3-5-14(27-2)6-4-13/h3-10,16H,1-2H3,(H2,20,26)(H,22,23,24)
- Stored Murcko scaffold
- n1ccc(cc1)C2C=CNc3nc(nn32)-c4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.376
- 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 · 4251049