Molecule card · MolClass #19286

777

777: 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: 19286
InChIKey: HHTSDLZRISJTJP-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)NC(=O)C2CC(=NO2)c3cccc(c3)C(=N)N
Standard InChI: InChI=1S/C18H18N6O2/c19-16(20)10-4-6-13(7-5-10)23-18(25)15-9-14(24-26-15)11-2-1-3-12(8-11)17(21)22/h1-8,15H,9H2,(H3,19,20)(H3,21,22)(H,23,25)
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.

781#19290
818#19325
3368#21773
4208#22561
4827#23155

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 150.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 350.375 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.418; 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 · 777