Molecule card · MolClass #10712
760357
760357: 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
- 760357HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10712
- InChIKey
- ORCLWERNIDQHJQ-UHFFFAOYSA-N
- Canonical SMILES
- CCCn3c(CNc1ccccc1(O))nc2ccccc23
- Standard InChI
- InChI=1S/C17H19N3O/c1-2-11-20-15-9-5-3-7-13(15)19-17(20)12-18-14-8-4-6-10-16(14)21/h3-10,18,21H,2,11-12H2,1H3
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1CNc3ccccc3
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.
- 873059#10649
- 3028417#17192
- Cn1c(CNc2cccc(C)c2)nc2ccccc12#152411
- Cn1c(CNc2ccc(Cl)cc2)nc2ccccc12#152422
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.791
- 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 · 760357