Molecule card · MolClass #9877
5389196
5389196: 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
- 5389196HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9877
- InChIKey
- MOCAIYMXHPUWIS-VKAVYKQESA-N
- Canonical SMILES
- CC1=CC(=NC(N1)=C2C=CC=CC2(=O))N3CCCCCC3
- Standard InChI
- InChI=1S/C17H21N3O/c1-13-12-16(20-10-6-2-3-7-11-20)19-17(18-13)14-8-4-5-9-15(14)21/h4-5,8-9,12,18H,2-3,6-7,10-11H2,1H3/b17-14-
- Stored Murcko scaffold
- N1=C(C=CNC1=C2[CH]C=CC=C2)N3CCCCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.722
- 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 · 5389196