Molecule card · MolClass #43201
24827116
24827116: 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
- 24827116Mitochondrial Fusion · compound_name
- MolClass ID
- 43201
- InChIKey
- GFQYKFQVFAOZOW-UHFFFAOYSA-N
- Canonical SMILES
- Cc4ccc(OCC(=O)N2N=C(CC2(c1ccco1))c3ccc(cc3)Cl)c(n4)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C21H17ClN4O5/c1-13-4-9-19(21(23-13)26(28)29)31-12-20(27)25-17(18-3-2-10-30-18)11-16(24-25)14-5-7-15(22)8-6-14/h2-10,17H,11-12H2,1H3
- Stored Murcko scaffold
- n1cccc(OC[CH]N2N=C(c3ccccc3)CC2c4occc4)c1
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 440.837 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.186
- 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 · 24827116