Molecule card · MolClass #10432
2145488
2145488: 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
- 2145488HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10432
- InChIKey
- YQUPCKQPKSUYJD-UHFFFAOYSA-N
- Canonical SMILES
- CCCCOc3ccccc3(CN2C(=O)Oc1ccccc12)
- Standard InChI
- InChI=1S/C18H19NO3/c1-2-3-12-21-16-10-6-4-8-14(16)13-19-15-9-5-7-11-17(15)22-18(19)20/h4-11H,2-3,12-13H2,1H3
- Stored Murcko scaffold
- O1[CH]N(c2ccccc12)Cc3ccccc3
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.
- 2130281#10436
- 651488#11030
- O=C1Oc2ccccc2N1Cc1cccc(c1)C#N#154977
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.349 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.108
- 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 · 2145488