Molecule card · MolClass #10992
653923
653923: 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
- 653923HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10992
- InChIKey
- NBRQFNACWKHFNO-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CCC(N1)C(=O)NCCCn2ccnc2
- Standard InChI
- InChI=1S/C11H16N4O2/c16-10-3-2-9(14-10)11(17)13-4-1-6-15-7-5-12-8-15/h5,7-9H,1-4,6H2,(H,13,17)(H,14,16)
- Stored Murcko scaffold
- n1ccn(c1)CCCN[CH]C2N[CH]CC2
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.271 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.623
- 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 · 653923