Molecule card · MolClass #10323
2872878
2872878: 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
- 2872878HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10323
- InChIKey
- AILMPFLTBWBHMQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COc1ccc(cc1)Cl)NCCCn2ccnc2
- Standard InChI
- InChI=1S/C14H16ClN3O2/c15-12-2-4-13(5-3-12)20-10-14(19)17-6-1-8-18-9-7-16-11-18/h2-5,7,9,11H,1,6,8,10H2,(H,17,19)
- Stored Murcko scaffold
- n1ccn(c1)CCCN[CH]COc2ccccc2
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.
- 6603441#9828
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 56.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.749 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.145
- 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 · 2872878