Molecule card · MolClass #10104

3239541

3239541: 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: 3239541HSP90 PPI Inhibition · compound_name
MolClass ID: 10104
InChIKey: FKRPSSAYNWDTIM-UHFFFAOYSA-N
Canonical SMILES: COc1cc(cc(OC)c1(OC))c3nc(Cc2ccccc2Cl)no3
Standard InChI: InChI=1S/C18H17ClN2O4/c1-22-14-8-12(9-15(23-2)17(14)24-3)18-20-16(21-25-18)10-11-6-4-5-7-13(11)19/h4-9H,10H2,1-3H3
Stored Murcko scaffold: n1oc(nc1Cc2ccccc2)-c3ccccc3

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.

883703#10639
818488#10673
817371#10675
1950364#17193
1950222#17760

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 360.792 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.018; 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 · 3239541