Molecule card · MolClass #10780
667123
667123: 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
- 667123HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10780
- InChIKey
- BOHSCRHNXFOGTC-UHFFFAOYSA-N
- Canonical SMILES
- COCC(N)(c1ccccc1)c3nc2ccccc2n3(C)
- Standard InChI
- InChI=1S/C17H19N3O/c1-20-15-11-7-6-10-14(15)19-16(20)17(18,12-21-2)13-8-4-3-5-9-13/h3-11H,12,18H2,1-2H3
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1Cc3ccccc3
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.
- 1448035#17082
- 857149#27892
- Cn1c(Cc2ccccc2)nc2ccccc12#152430
- CCn1c(nc2ccccc12)C(O)c1ccccc1OC#152438
- CCCn1c(nc2ccccc12)C(O)c1ccc(OC)cc1#153350
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.229
- 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 · 667123