Molecule card · MolClass #11004

653057

653057: 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: 653057HSP90 PPI Inhibition · compound_name
MolClass ID: 11004
InChIKey: NEFMVTBWHHAFLN-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)CSc2nnc(o2)c3ccc(F)cc3
Standard InChI: InChI=1S/C16H13FN2O2S/c1-20-14-4-2-3-11(9-14)10-22-16-19-18-15(21-16)12-5-7-13(17)8-6-12/h2-9H,10H2,1H3
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
649758#11060
656138#11247
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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 316.352 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.165; 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 · 653057