Molecule card · MolClass #10593

973077

973077: 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: 973077HSP90 PPI Inhibition · compound_name
MolClass ID: 10593
InChIKey: RKQANLPLHCTTLJ-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)Nc2nc(cs2)c3c(C)nc(N)s3
Standard InChI: InChI=1S/C14H14N4OS2/c1-8-12(21-13(15)16-8)11-7-20-14(18-11)17-9-4-3-5-10(6-9)19-2/h3-7H,1-2H3,(H2,15,16)(H,17,18)
Stored Murcko scaffold: n1csc(c1)-c2nc(sc2)Nc3ccccc3

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.

3144344#10220
2866410#10327
654122#10989
651724#11026
1642178#15819
47203388#32941
17407393#51116

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 318.42 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.915; 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 · 973077