Molecule card · MolClass #47567
4245549
4245549: 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
- 4245549Mitochondrial Fusion · compound_name
- MolClass ID
- 47567
- InChIKey
- PYLUPCCCDGYOKP-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)N2C(=O)C=C(NC2(=O))N3CCC(C)CC3
- Standard InChI
- InChI=1S/C17H21N3O2/c1-12-3-5-14(6-4-12)20-16(21)11-15(18-17(20)22)19-9-7-13(2)8-10-19/h3-6,11,13H,7-10H2,1-2H3,(H,18,22)
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]C=C(N[CH]2)N3CCCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.463
- 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 · 4245549