Molecule card · MolClass #9914
5309956
5309956: 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
- 5309956HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9914
- InChIKey
- VFMFZQWPRNJRGW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCCCn1ccnc1)c2cc(on2)C3CC3
- Standard InChI
- InChI=1S/C13H16N4O2/c18-13(11-8-12(19-16-11)10-2-3-10)15-4-1-6-17-7-5-14-9-17/h5,7-10H,1-4,6H2,(H,15,18)
- Stored Murcko scaffold
- n1ccn(c1)CCCN[CH]c2noc(c2)C3CC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.923
- 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 · 5309956