Molecule card · MolClass #10201
3232987
3232987: 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
- 3232987HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10201
- InChIKey
- LNFOXFZVGRTHAZ-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)c3ncc4N=C(CCc1ccccc1)C(=O)N(c2ccccc2)c4(n3)
- Standard InChI
- InChI=1S/C22H21N5O/c1-26(2)22-23-15-19-20(25-22)27(17-11-7-4-8-12-17)21(28)18(24-19)14-13-16-9-5-3-6-10-16/h3-12,15H,13-14H2,1-2H3
- Stored Murcko scaffold
- n1cnc2c(N=C([CH]N2c3ccccc3)CCc4ccccc4)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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.436 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.344
- 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 · 3232987