Molecule card · MolClass #11024
651844
651844: 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
- 651844HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11024
- InChIKey
- BLLXAFQWCMYQSK-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(NCCCn1ccnc1)n3nc(cc3(n2))c4ccc(F)cc4
- Standard InChI
- InChI=1S/C19H19FN6/c1-14-11-18(22-7-2-9-25-10-8-21-13-25)26-19(23-14)12-17(24-26)15-3-5-16(20)6-4-15/h3-6,8,10-13,22H,2,7,9H2,1H3
- Stored Murcko scaffold
- n1ccn(c1)CCCNc2ccnc3cc(nn32)-c4ccccc4
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
- 60.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.393 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.661
- 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 · 651844