Molecule card · MolClass #10358
2412682
2412682: 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
- 2412682HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10358
- InChIKey
- DSFOORUXZCERMO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)c1ccccn1)c2ccccc2Br
- Standard InChI
- InChI=1S/C14H10BrNO3/c15-11-6-2-1-5-10(11)13(17)9-19-14(18)12-7-3-4-8-16-12/h1-8H,9H2
- Stored Murcko scaffold
- n1ccccc1[CH]OC[CH]c2ccccc2
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.
- 875116#10646
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.138 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.954
- 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 · 2412682