Molecule card · MolClass #10479
1918453
1918453: 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
- 1918453HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10479
- InChIKey
- UVTNBDZSSVYPBU-UHFFFAOYSA-N
- Canonical SMILES
- CC3(C)(Cc4c(C#N)c(NC1CCCCC1)nc(c2ccco2)c4(CO3))
- Standard InChI
- InChI=1S/C21H25N3O2/c1-21(2)11-15-16(12-22)20(23-14-7-4-3-5-8-14)24-19(17(15)13-26-21)18-9-6-10-25-18/h6,9-10,14H,3-5,7-8,11,13H2,1-2H3,(H,23,24)
- Stored Murcko scaffold
- n1c(cc2c(c1-c3occc3)COCC2)NC4CCCCC4
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.443 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.855
- 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 · 1918453