Molecule card · MolClass #10989

654122

654122: 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: 654122HSP90 PPI Inhibition · compound_name
MolClass ID: 10989
InChIKey: HRKHVNBKAKFINO-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(OC)c(c1)Nc2nc(cs2)c3c(C)nc(N)s3
Standard InChI: InChI=1S/C15H16N4O2S2/c1-8-13(23-14(16)17-8)11-7-22-15(19-11)18-10-6-9(20-2)4-5-12(10)21-3/h4-7H,1-3H3,(H2,16,17)(H,18,19)
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
973077#10593
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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.446 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.83; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

HSP90 PPI Inhibition
Dataset #9 · 654122