Molecule card · MolClass #10307
2930234
2930234: 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
- 2930234HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10307
- InChIKey
- NULFGCQPRNHAOM-UHFFFAOYSA-N
- Canonical SMILES
- CCCC(=O)NC(c1ccco1)c2cc(c3cccnc3(c2(O)))Cl
- Standard InChI
- InChI=1S/C18H17ClN2O3/c1-2-5-15(22)21-16(14-7-4-9-24-14)12-10-13(19)11-6-3-8-20-17(11)18(12)23/h3-4,6-10,16,23H,2,5H2,1H3,(H,21,22)
- Stored Murcko scaffold
- n1cccc2ccc(cc12)Cc3occc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.793 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.262
- 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 · 2930234