Molecule card · MolClass #10501
1523481
1523481: 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
- 1523481HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10501
- InChIKey
- ASIHEQWQLSKJFD-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)N4CN(Cc1ccccn1)Cc3c2CCCCc2sc34
- Standard InChI
- InChI=1S/C18H21N3OS/c1-13(22)21-12-20(10-14-6-4-5-9-19-14)11-16-15-7-2-3-8-17(15)23-18(16)21/h4-6,9H,2-3,7-8,10-12H2,1H3
- Stored Murcko scaffold
- n1ccccc1CN2C[N]c3sc4c(c3C2)CCCC4
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.
No other molecules currently have this stored scaffold.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.908
- 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 · 1523481