Molecule card · MolClass #10150
3234365
3234365: 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
- 3234365HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10150
- InChIKey
- LTZQIBKHNDIZHA-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)c3ncc4N=C(c1ccccc1)C(=O)N(C2CC2)c4(n3)
- Standard InChI
- InChI=1S/C17H17N5O/c1-21(2)17-18-10-13-15(20-17)22(12-8-9-12)16(23)14(19-13)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3
- Stored Murcko scaffold
- n1cnc2c(N=C([CH]N2C3CC3)c4ccccc4)c1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.3
- 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 · 3234365