Molecule card · MolClass #21801

3399

3399: 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: 21801
InChIKey: NKBDSMREMMRFSI-UHFFFAOYSA-N
Canonical SMILES: CC(=O)OC(C(=O)Nc1cccc2C(=O)NC(=O)C(=O)c12)c3ccccc3
Standard InChI: InChI=1S/C19H14N2O6/c1-10(22)27-16(11-6-3-2-4-7-11)19(26)20-13-9-5-8-12-14(13)15(23)18(25)21-17(12)24/h2-9,16H,1H3,(H,20,26)(H,21,24,25)
Stored Murcko scaffold: c1ccc(cc1)C[CH]Nc2cccc3[CH]N[CH][CH]c32

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.325 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.567; 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 · 3399