Molecule card · MolClass #46419
24808211
24808211: 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
- 24808211Mitochondrial Fusion · compound_name
- MolClass ID
- 46419
- InChIKey
- YDNKNLRLWFNANL-JXAWBTAJSA-N
- Canonical SMILES
- O=C4N=C5N(CCN1CCCCC1)c2ccccc2N5(C4(=Cc3ccc(o3)[N+](=O)[O-]))
- Standard InChI
- InChI=1S/C21H21N5O4/c27-20-18(14-15-8-9-19(30-15)26(28)29)25-17-7-3-2-6-16(17)24(21(25)22-20)13-12-23-10-4-1-5-11-23/h2-3,6-9,14H,1,4-5,10-13H2/b18-14-
- Stored Murcko scaffold
- N=1[CH]C(=Cc2occc2)N3C1N(c4ccccc43)CCN5CCCCC5
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.004
- 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 · 24808211