Molecule card · MolClass #10069
3238338
3238338: 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
- 3238338HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10069
- InChIKey
- LFTJAKPWMYCYTQ-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C3=CN(NC(=O)c1cnccn1)C(=O)c2ccccc23
- Standard InChI
- InChI=1S/C16H12N4O4/c1-24-16(23)12-9-20(15(22)11-5-3-2-4-10(11)12)19-14(21)13-8-17-6-7-18-13/h2-9H,1H3,(H,19,21)
- Stored Murcko scaffold
- n1ccnc(c1)[CH]NN2C=Cc3ccccc3[CH]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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.291 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.912
- 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 · 3238338