Molecule card · MolClass #10760
700853
700853: 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
- 700853HSP90 PPI Inhibition · compound_name3717453Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 10760
- InChIKey
- RLXPDPTUQAZKTG-UHFFFAOYSA-N
- Canonical SMILES
- O=C1NN(C(=O)c2ccccc12)c3ccccn3
- Standard InChI
- InChI=1S/C13H9N3O2/c17-12-9-5-1-2-6-10(9)13(18)16(15-12)11-7-3-4-8-14-11/h1-8H,(H,15,17)
- Stored Murcko scaffold
- n1ccccc1-n2cc3ccccc3c[nH]2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 239.23 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.365
- 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 · 700853
Antifungal Pump Inhibitors
Dataset #18 · 3717453