Molecule card · MolClass #48066
24834592
24834592: 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
- 24834592Mitochondrial Fusion · compound_name
- MolClass ID
- 48066
- InChIKey
- WMCZUPUSOZWWSL-UHFFFAOYSA-N
- Canonical SMILES
- CN4C(N)=C(C(=O)c2cc(nc1ccccc12)c3ccncc3)C(=O)N(C)C4(=O)
- Standard InChI
- InChI=1S/C21H17N5O3/c1-25-19(22)17(20(28)26(2)21(25)29)18(27)14-11-16(12-7-9-23-10-8-12)24-15-6-4-3-5-13(14)15/h3-11H,22H2,1-2H3
- Stored Murcko scaffold
- n1ccc(cc1)-c2nc3ccccc3c([CH]c4cncnc4)c2
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.865
- 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 · 24834592