Molecule card · MolClass #11031
651405
651405: 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
- 651405HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11031
- InChIKey
- AHOAXXRTPZAATQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c3cc1c(ccs1)n3(Cc2ccccc2))N5CCc4ccccc45
- Standard InChI
- InChI=1S/C22H18N2OS/c25-22(23-12-10-17-8-4-5-9-18(17)23)20-14-21-19(11-13-26-21)24(20)15-16-6-2-1-3-7-16/h1-9,11,13-14H,10,12,15H2
- Stored Murcko scaffold
- s1ccc2c1cc([CH]N3c4ccccc4CC3)n2Cc5ccccc5
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.458 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.548
- 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 · 651405