Molecule card · MolClass #10217
3154407
3154407: 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
- 3154407HSP90 PPI Inhibition · compound_name7969243Mitochondrial Fusion · compound_name
- MolClass ID
- 10217
- InChIKey
- UOOMRAKLNOZSDI-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)c3ccc(c4NC(c1ccccn1)C2CC=CC2c34)Cl
- Standard InChI
- InChI=1S/C18H15ClN2O2/c19-13-8-7-12(18(22)23)15-10-4-3-5-11(10)16(21-17(13)15)14-6-1-2-9-20-14/h1-4,6-11,16,21H,5H2,(H,22,23)
- Stored Murcko scaffold
- n1ccccc1C2Nc3ccccc3C4C=CCC42
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.
- 24818623#26251
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.778 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.383
- 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 · 3154407
Mitochondrial Fusion
Dataset #19 · 7969243