Structure of molecule 9974

Molecule card · MolClass #9974

3245485

3245485: 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
3245485HSP90 PPI Inhibition · compound_name
MolClass ID
9974
InChIKey
ZWGAMVWCHYNSFD-UHFFFAOYSA-N
Canonical SMILES
Cc1cccc(c1)n2ccnc2SCC(=O)Nc3ccc4OCCOc4(c3)
Standard InChI
InChI=1S/C20H19N3O3S/c1-14-3-2-4-16(11-14)23-8-7-21-20(23)27-13-19(24)22-15-5-6-17-18(12-15)26-10-9-25-17/h2-8,11-12H,9-10,13H2,1H3,(H,22,24)
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
381.45 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.846
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 · 3245485