Molecule card · MolClass #10359
2408467
2408467: 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
- 2408467HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10359
- InChIKey
- XIJOBJBWOPBBNG-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)Nc2cc(C)nn2C=3NC(C)=CC(=O)N=3
- Standard InChI
- InChI=1S/C16H17N5O/c1-10-4-6-13(7-5-10)18-14-8-12(3)20-21(14)16-17-11(2)9-15(22)19-16/h4-9,18H,1-3H3,(H,17,19,22)
- Stored Murcko scaffold
- N=1[CH]C=CNC1n2nccc2Nc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.526
- 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 · 2408467