Molecule card · MolClass #11250

2256886

2256886: 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: 2256886HSP90 PPI Inhibition · compound_name
MolClass ID: 11250
InChIKey: NNBSYRBWBWXGLN-UHFFFAOYSA-N
Canonical SMILES: Fc3ccccc3(OCCSc1nc2ccccc2(o1))
Standard InChI: InChI=1S/C15H12FNO2S/c16-11-5-1-3-7-13(11)18-9-10-20-15-17-12-6-2-4-8-14(12)19-15/h1-8H,9-10H2
Stored Murcko scaffold: n1c(oc2ccccc12)SCCOc3ccccc3

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.

2-{[2-(4-chlorophenoxy)ethyl]thio}-1,3-benzoxazole#2386
2258754#10380

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 289.326 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.782; 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 · 2256886