Molecule card · MolClass #10849
664729
664729: 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
- 664729HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10849
- InChIKey
- ULUYZWMLARCABI-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc2nc(oc2(NCCCn1ccnc1))c3ccc(cc3)OCc4ccccc4
- Standard InChI
- InChI=1S/C23H21N5O2/c24-15-21-23(26-11-4-13-28-14-12-25-17-28)30-22(27-21)19-7-9-20(10-8-19)29-16-18-5-2-1-3-6-18/h1-3,5-10,12,14,17,26H,4,11,13,16H2
- Stored Murcko scaffold
- n1ccn(c1)CCCNc2oc(nc2)-c3ccc(OCc4ccccc4)cc3
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.029
- 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 · 664729