Molecule card · MolClass #48802
17386181
17386181: 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
- 17386181Mitochondrial Fusion · compound_name
- MolClass ID
- 48802
- InChIKey
- PQAPIBDZDMDUOZ-UHFFFAOYSA-N
- Canonical SMILES
- O=Cc1cn(nc1C2=Cc3cc(O)ccc3(OC2(=O)))c4ccccc4
- Standard InChI
- InChI=1S/C19H12N2O4/c22-11-13-10-21(14-4-2-1-3-5-14)20-18(13)16-9-12-8-15(23)6-7-17(12)25-19(16)24/h1-11,23H
- Stored Murcko scaffold
- n1c(ccn1-c2ccccc2)C=3[CH]Oc4ccccc4C3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.899
- 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 · 17386181