Molecule card · MolClass #4468

103978-08-1

103978-08-1: 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

MolClass ID: 4468
InChIKey: MYERGISJXHBTKE-UHFFFAOYSA-N
Canonical SMILES: CCN3C=C(C(=O)O)C(=O)c2cc(F)c(c1ccc(O)cc1)c(F)c23
Standard InChI: InChI=1S/C18H13F2NO4/c1-2-21-8-12(18(24)25)17(23)11-7-13(19)14(15(20)16(11)21)9-3-5-10(22)6-4-9/h3-8,22H,2H2,1H3,(H,24,25)
Stored Murcko scaffold: c1ccc(cc1)-c2ccc3[CH]C=CNc3c2

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 345.298 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.334; 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.

Toxicity Benchmark
Dataset #5 · 103978-08-1