Molecule card · MolClass #10177
3233664
3233664: 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
- 3233664HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10177
- InChIKey
- VBDWORUCEYPYNU-UHFFFAOYSA-N
- Canonical SMILES
- CCNc2ncc3N=C(C(=O)N(Cc1ccc(F)cc1)c3(n2))c4cn(C)c5ccccc45
- Standard InChI
- InChI=1S/C24H21FN6O/c1-3-26-24-27-12-19-22(29-24)31(13-15-8-10-16(25)11-9-15)23(32)21(28-19)18-14-30(2)20-7-5-4-6-17(18)20/h4-12,14H,3,13H2,1-2H3,(H,26,27,29)
- Stored Murcko scaffold
- n1cnc2c(N=C([CH]N2Cc3ccccc3)c4c[nH]c5ccccc54)c1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 428.462 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.863
- 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 · 3233664