Molecule card · MolClass #46540
24781961
24781961: 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
- 24781961Mitochondrial Fusion · compound_name
- MolClass ID
- 46540
- InChIKey
- IOPGZQLYPZMESD-UHFFFAOYSA-N
- Canonical SMILES
- Cc1c(cnn1(C))C4C(C#N)=C(N)N(c2cccc(c2)[N+](=O)[O-])C=3CCCC(=O)C=34
- Standard InChI
- InChI=1S/C21H20N6O3/c1-12-16(11-24-25(12)2)19-15(10-22)21(23)26(17-7-4-8-18(28)20(17)19)13-5-3-6-14(9-13)27(29)30/h3,5-6,9,11,19H,4,7-8,23H2,1-2H3
- Stored Murcko scaffold
- n1cc(c[nH]1)C2C=CN(c3ccccc3)C4=C2[CH]CCC4
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 131.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.058
- 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 · 24781961