Molecule card · MolClass #43457
14742298
14742298: 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
- 14742298Mitochondrial Fusion · compound_name
- MolClass ID
- 43457
- InChIKey
- QQMUWENQYHHSEE-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc(cc2(Cn1nc(C)c(c1(C))[N+](=O)[O-]))C5C(C#N)=C(N)Oc4c5(c(C)nn4(c3ccccc3))
- Standard InChI
- InChI=1S/C27H25N7O4/c1-15-23-24(21(13-28)26(29)38-27(23)33(31-15)20-8-6-5-7-9-20)18-10-11-22(37-4)19(12-18)14-32-17(3)25(34(35)36)16(2)30-32/h5-12,24H,14,29H2,1-4H3
- Stored Murcko scaffold
- n1cccn1Cc2cccc(c2)C3C=COc4c3cnn4-c5ccccc5
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 147.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 511.533 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.744
- 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 · 14742298