Molecule card · MolClass #5367

123447-62-1

123447-62-1: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 5367
InChIKey: PWNMXPDKBYZCOO-UHFFFAOYSA-N
Canonical SMILES: CC=5OC(=O)OC=5(CN1CCN(CC1)c2cc4c(cc2(F))C(=O)C(C(=O)O)=C3N4(C(C)S3))
Standard InChI: InChI=1S/C21H20FN3O6S/c1-10-16(31-21(29)30-10)9-23-3-5-24(6-4-23)15-8-14-12(7-13(15)22)18(26)17(20(27)28)19-25(14)11(2)32-19/h7-8,11H,3-6,9H2,1-2H3,(H,27,28)
Stored Murcko scaffold: O1[CH]OC(=C1)CN2CCN(c3ccc4[CH]C=C5SCN5c4c3)CC2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 461.465 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.179; 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.

Toxicity Benchmark
Dataset #5 · 123447-62-1
Ames Categorization
Dataset #6 · 123447-62-1
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM861