Molecule card · MolClass #7089

100325-51-7

100325-51-7: 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: 7089
InChIKey: AVTJRMCCKOBMQP-UHFFFAOYSA-N
Canonical SMILES: CCN3C=C(C(=O)O)C(=O)c2cc(F)c(c1ccncc1)c(F)c23
Standard InChI: InChI=1S/C17H12F2N2O3/c1-2-21-8-11(17(23)24)16(22)10-7-12(18)13(14(19)15(10)21)9-3-5-20-6-4-9/h3-8H,2H2,1H3,(H,23,24)
Stored Murcko scaffold: n1ccc(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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 330.286 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.488; 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 · 100325-51-7
Ames Categorization
Dataset #6 · 100325-51-7