Molecule card · MolClass #11174
279605
279605: 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
- 279605HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11174
- InChIKey
- IDLYRQLIMDZRHY-UHFFFAOYSA-N
- Canonical SMILES
- Oc3c(Cc1cc(c2cccnc2(c1(O)))[N+](=O)[O-])cc(c4cccnc34)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C19H12N4O6/c24-18-10(8-14(22(26)27)12-3-1-5-20-16(12)18)7-11-9-15(23(28)29)13-4-2-6-21-17(13)19(11)25/h1-6,8-9,24-25H,7H2
- Stored Murcko scaffold
- n1cccc2ccc(cc12)Cc3ccc4cccnc4c3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 152.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.955
- 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 · 279605