Molecule card · MolClass #19290

781

781: 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: 19290
InChIKey: RGNBRBYXCHPQPZ-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cc3)C(=N)N
Standard InChI: InChI=1S/C21H22N6O4/c1-30-17(28)11-21(20(29)26-15-7-5-12(6-8-15)18(22)23)10-16(27-31-21)13-3-2-4-14(9-13)19(24)25/h2-9H,10-11H2,1H3,(H3,22,23)(H3,24,25)(H,26,29)
Stored Murcko scaffold: N=1OC([CH]Nc2ccccc2)CC1c3ccccc3

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.

777#19286
818#19325
3368#21773
4208#22561
4827#23155

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 176.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.438 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.966; 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 · 781