Molecule card · MolClass #10074

3237879

3237879: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 3237879HSP90 PPI Inhibition · compound_name
MolClass ID: 10074
InChIKey: RQZBJQXOIQSDLD-UHFFFAOYSA-N
Canonical SMILES: COc1ccc2cc(C#N)c(NC(C)C)nc2(c1)
Standard InChI: InChI=1S/C14H15N3O/c1-9(2)16-14-11(8-15)6-10-4-5-12(18-3)7-13(10)17-14/h4-7,9H,1-3H3,(H,16,17)
Stored Murcko scaffold: n1cccc2ccccc12

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.

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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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 241.289 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.02; 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 · 3237879
Auto-fluorescence Prediction
Dataset #13 · 1984685