Molecule card · MolClass #11137
630034
630034: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 630034HSP90 PPI Inhibition · compound_name4256513Mitochondrial Fusion · compound_name
- MolClass ID
- 11137
- InChIKey
- ODYWXTWUNZPEGJ-UHFFFAOYSA-N
- Canonical SMILES
- Oc2c(ccc1cccnc12)C(Nc3ccccn3)c4ccccn4
- Standard InChI
- InChI=1S/C20H16N4O/c25-20-15(10-9-14-6-5-13-23-18(14)20)19(16-7-1-3-11-21-16)24-17-8-2-4-12-22-17/h1-13,19,25H,(H,22,24)
- Stored Murcko scaffold
- n1ccccc1NC(c2ncccc2)c3ccc4cccnc4c3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.963
- 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.
HSP90 PPI Inhibition
Dataset #9 · 630034
Mitochondrial Fusion
Dataset #19 · 4256513