Molecule card · MolClass #10840

665069

665069: 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: 665069HSP90 PPI Inhibition · compound_name
MolClass ID: 10840
InChIKey: HJWNIUBMVRBASL-UHFFFAOYSA-N
Canonical SMILES: CC(C)Cn3nc(NC(=O)C1CCCO1)c2cc4ccccc4(nc23)
Standard InChI: InChI=1S/C19H22N4O2/c1-12(2)11-23-18-14(10-13-6-3-4-7-15(13)20-18)17(22-23)21-19(24)16-8-5-9-25-16/h3-4,6-7,10,12,16H,5,8-9,11H2,1-2H3,(H,21,22,24)
Stored Murcko scaffold: n1[nH]c2nc3ccccc3cc2c1N[CH]C4OCCC4

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.

665344#10834
14742896#31125

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 69.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 338.404 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.532; 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 · 665069