Molecule card · MolClass #10079
3237599
3237599: 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
- 3237599HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10079
- InChIKey
- RIFLDPZVUHDPNA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCNC(=O)c1ccc(o1)Br)NCc2ccccn2
- Standard InChI
- InChI=1S/C14H14BrN3O3/c15-12-5-4-11(21-12)14(20)17-8-6-13(19)18-9-10-3-1-2-7-16-10/h1-5,7H,6,8-9H2,(H,17,20)(H,18,19)
- Stored Murcko scaffold
- n1ccccc1CN[CH]CCN[CH]c2occc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.183 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.812
- 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 · 3237599