Molecule card · MolClass #2933

71422-67-8

71422-67-8: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 2933
InChIKey: UISUNVFOGSJSKD-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc2cc(c(Oc1ncc(cc1Cl)C(F)(F)F)c(c2)Cl)Cl)NC(=O)c3c(F)cccc3(F)
Standard InChI: InChI=1S/C20H9Cl3F5N3O3/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)16(10)34-18-12(23)4-8(7-29-18)20(26,27)28/h1-7H,(H2,30,31,32,33)
Stored Murcko scaffold: n1ccccc1Oc2ccc(cc2)N[CH]N[CH]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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 540.655 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.582; 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 · 71422-67-8
Ames Categorization
Dataset #6 · 71422-67-8