Molecule card · MolClass #9827
6603080
6603080: 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
- 6603080HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9827
- InChIKey
- XJOXEHFVORAMRL-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC2=NC3=NC(=CC(c1ccccc1)N3(N2))c4ccccc4)c5ccco5
- Standard InChI
- InChI=1S/C22H17N5O2/c28-20(19-12-7-13-29-19)24-21-25-22-23-17(15-8-3-1-4-9-15)14-18(27(22)26-21)16-10-5-2-6-11-16/h1-14,18H,(H2,23,24,25,26,28)
- Stored Murcko scaffold
- N1=C2N=C(N[CH]c3occc3)NN2C(C=C1c4ccccc4)c5ccccc5
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
- 6
- 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
- 82.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.404 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.563
- 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 · 6603080