Molecule card · MolClass #10687
800452
800452: 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
- 800452HSP90 PPI Inhibition · compound_name7974294Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 10687
- InChIKey
- LGDSNJPELVQDAX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)n(n1)C=2NN=C(C)C(=O)N=2
- Standard InChI
- InChI=1S/C9H11N5O/c1-5-4-6(2)14(13-5)9-10-8(15)7(3)11-12-9/h4H,1-3H3,(H,10,12,15)
- Stored Murcko scaffold
- N1=C[CH]N=C(N1)n2nccc2
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
- 71.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 205.217 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.539
- 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 · 800452
Antifungal Pump Inhibitors
Dataset #18 · 7974294