Molecule card · MolClass #11247

656138

656138: 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: 656138HSP90 PPI Inhibition · compound_name
MolClass ID: 11247
InChIKey: OFMOFULREKAFDM-UHFFFAOYSA-N
Canonical SMILES: COc1cc(cc(c1)c2nnc(o2)SCc3c(F)cccc3Cl)OC
Standard InChI: InChI=1S/C17H14ClFN2O3S/c1-22-11-6-10(7-12(8-11)23-2)16-20-21-17(24-16)25-9-13-14(18)4-3-5-15(13)19/h3-8H,9H2,1-2H3
Stored Murcko scaffold: n1nc(oc1SCc2ccccc2)-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.

3239070#10123
2579543#10347
889945#10631
750584#10722
750580#10723
653057#11004
649758#11060
14723718#51884
7976450#51961

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 82.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 380.823 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.702; 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 · 656138