Molecule card · MolClass #10304
2932800
2932800: 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
- 2932800HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10304
- InChIKey
- WSWCGYJOTGGLDX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCCCn1ccnc1)Nc2cccc(c2)Cl
- Standard InChI
- InChI=1S/C13H15ClN4O/c14-11-3-1-4-12(9-11)17-13(19)16-5-2-7-18-8-6-15-10-18/h1,3-4,6,8-10H,2,5,7H2,(H2,16,17,19)
- Stored Murcko scaffold
- n1ccn(c1)CCCN[CH]Nc2ccccc2
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.
- 649248#11065
- Clc1ccc(Cl)c(NC(=S)NCCCn2ccnc2)c1#154230
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.738 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.952
- 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 · 2932800