Molecule card · MolClass #10541
1255330
1255330: 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
- 1255330HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10541
- InChIKey
- RNKBMGVGOPXVCY-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)CCc2ccccc2c3nc(no3)c4cccnc4
- Standard InChI
- InChI=1S/C21H17N3O/c1-2-7-16(8-3-1)12-13-17-9-4-5-11-19(17)21-23-20(24-25-21)18-10-6-14-22-15-18/h1-11,14-15H,12-13H2
- Stored Murcko scaffold
- n1cccc(c1)-c2noc(n2)-c3ccccc3CCc4ccccc4
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
- 2
- 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
- 51.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.198
- 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 · 1255330