Molecule card · MolClass #11002
653146
653146: 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
- 653146HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11002
- InChIKey
- WCTBDMYGSHFUEL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc2C=C(C(=O)Nc2(cc1(C)))C(c4nnnn4(CC3CCCO3))N6CCCc5ccccc56
- Standard InChI
- InChI=1S/C27H30N6O2/c1-17-13-20-15-22(27(34)28-23(20)14-18(17)2)25(32-11-5-8-19-7-3-4-10-24(19)32)26-29-30-31-33(26)16-21-9-6-12-35-21/h3-4,7,10,13-15,21,25H,5-6,8-9,11-12,16H2,1-2H3,(H,28,34)
- Stored Murcko scaffold
- n1nc(n(n1)CC2OCCC2)C(C=3[CH]Nc4ccccc4C3)N5c6ccccc6CCC5
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
- 7
- 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
- 85.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 470.567 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.441
- 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 · 653146