Molecule card · MolClass #10063
3238689
3238689: 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
- 3238689HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10063
- InChIKey
- JHJVVGOEHXTQMZ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CCCCC(=O)C=2NC(=O)NC=2(Cn1ccnc1)
- Standard InChI
- InChI=1S/C15H20N4O4/c1-2-23-13(21)6-4-3-5-12(20)14-11(17-15(22)18-14)9-19-8-7-16-10-19/h7-8,10H,2-6,9H2,1H3,(H2,17,18,22)
- Stored Murcko scaffold
- n1ccn(c1)CC2=CN[CH]N2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.529
- 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 · 3238689