Molecule card · MolClass #10220

3144344

3144344: 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: 3144344HSP90 PPI Inhibition · compound_name
MolClass ID: 10220
InChIKey: UZPBLLFTUZJQMD-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(OC)c(c1)Nc2nc(cs2)c3c(C)nc(C)s3
Standard InChI: InChI=1S/C16H17N3O2S2/c1-9-15(23-10(2)17-9)13-8-22-16(19-13)18-12-7-11(20-3)5-6-14(12)21-4/h5-8H,1-4H3,(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.

2866410#10327
973077#10593
654122#10989
651724#11026
1642178#15819
47203388#32941
17407393#51116

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 347.458 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.506; 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 · 3144344