Molecule card · MolClass #10786
666830
666830: 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
- 666830HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10786
- InChIKey
- PCVKCLONLDZDTB-UHFFFAOYSA-N
- Canonical SMILES
- O=C1N=C(NC=2CCCC1=2)N3CCc4ccccc4(C3)
- Standard InChI
- InChI=1S/C16H17N3O/c20-15-13-6-3-7-14(13)17-16(18-15)19-9-8-11-4-1-2-5-12(11)10-19/h1-2,4-5H,3,6-10H2,(H,17,18,20)
- Stored Murcko scaffold
- N=1[CH]C2=C(NC1N3Cc4ccccc4CC3)CCC2
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
- 267.326 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.937
- 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 · 666830