Structure of molecule 10059

Molecule card · MolClass #10059

3239180

3239180: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
3239180HSP90 PPI Inhibition · compound_name
MolClass ID
10059
InChIKey
GSRFZTXDGSIHNA-UHFFFAOYSA-N
Canonical SMILES
Cc1cc(C)cc(c1)n2ccnc2SCC(=O)Nc3ccc4OCCOc4(c3)
Standard InChI
InChI=1S/C21H21N3O3S/c1-14-9-15(2)11-17(10-14)24-6-5-22-21(24)28-13-20(25)23-16-3-4-18-19(12-16)27-8-7-26-18/h3-6,9-12H,7-8,13H2,1-2H3,(H,23,25)
Stored Murcko scaffold
n1ccn(c1SC[CH]Nc2ccc3OCCOc3c2)-c4ccccc4

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
90.68 Ų
CDK 2.12 · 2026-08-19
Molecular weight
395.477 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.283
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 · 3239180