Molecule card · MolClass #10843
664990
664990: 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
- 664990HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10843
- InChIKey
- DIUDIYZBPHIDNP-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc2nc(oc2(NCCCn1ccnc1))c3ccco3
- Standard InChI
- InChI=1S/C14H13N5O2/c15-9-11-13(17-4-2-6-19-7-5-16-10-19)21-14(18-11)12-3-1-8-20-12/h1,3,5,7-8,10,17H,2,4,6H2
- Stored Murcko scaffold
- n1ccn(c1)CCCNc2oc(nc2)-c3occc3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.286 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.104
- 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 · 664990