Molecule card · MolClass #21498

3080

3080: 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: 21498
InChIKey: XNRMQSNQFCESPA-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(c(C)c1)C(=O)c2ccn(n2)C(=O)c3ccc(F)cc3
Standard InChI: InChI=1S/C19H15FN2O2/c1-12-3-8-16(13(2)11-12)18(23)17-9-10-22(21-17)19(24)14-4-6-15(20)7-5-14/h3-11H,1-2H3
Stored Murcko scaffold: n1c(ccn1[CH]c2ccccc2)[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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 51.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 322.334 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.583; 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.

Thrombin Molecule Binding
Dataset #14 · 3080