Molecule card · MolClass #11128
644773
644773: 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
- 644773HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11128
- InChIKey
- MKTXNGGQECHBKP-UHFFFAOYSA-N
- Canonical SMILES
- Cc5nn(C)c(C)c5(NC(=O)CSc4nc(Cc1ccccc1)nc3c4(cnn3(c2ccccc2)))
- Standard InChI
- InChI=1S/C26H25N7OS/c1-17-24(18(2)32(3)31-17)30-23(34)16-35-26-21-15-27-33(20-12-8-5-9-13-20)25(21)28-22(29-26)14-19-10-6-4-7-11-19/h4-13,15H,14,16H2,1-3H3,(H,30,34)
- Stored Murcko scaffold
- n1cc(c[nH]1)N[CH]CSc2nc(nc3c2cnn3-c4ccccc4)Cc5ccccc5
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 483.59 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.419
- 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 · 644773