Molecule card · MolClass #10017
3242463
3242463: 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
- 3242463HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10017
- InChIKey
- VTSMLBIZEXDQGW-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)n3ncc2c(ncnc23)N5CCCc4ccccc45
- Standard InChI
- InChI=1S/C21H19N5O/c1-27-17-10-8-16(9-11-17)26-21-18(13-24-26)20(22-14-23-21)25-12-4-6-15-5-2-3-7-19(15)25/h2-3,5,7-11,13-14H,4,6,12H2,1H3
- Stored Murcko scaffold
- n1cnc(c2cnn(-c3ccccc3)c12)N4c5ccccc5CCC4
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.
- 14737740#51539
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 56.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.696
- 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 · 3242463