Molecule card · MolClass #10514
1307393
1307393: 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
- 1307393HSP90 PPI Inhibition · compound_name4262684Mitochondrial Fusion · compound_name
- MolClass ID
- 10514
- InChIKey
- SPRVJFPGPQHQQX-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))c2noc(n2)c4ccccc4(c3ccccc3)
- Standard InChI
- InChI=1S/C22H18N2O3/c1-25-19-13-12-16(14-20(19)26-2)21-23-22(27-24-21)18-11-7-6-10-17(18)15-8-4-3-5-9-15/h3-14H,1-2H3
- Stored Murcko scaffold
- n1oc(nc1-c2ccccc2)-c3ccccc3-c4ccccc4
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.
- 14736159#51571
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.606
- 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 · 1307393
Mitochondrial Fusion
Dataset #19 · 4262684