Molecule card · MolClass #21630

3216

3216: 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: 21630
InChIKey: DHXHFNRQRKMLHN-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(nc2cc(ccc12)CC(=O)O)Oc3ccc(cc3)C(=N)N
Standard InChI: InChI=1S/C19H17N3O3/c1-11-8-17(25-14-5-3-13(4-6-14)19(20)21)22-16-9-12(10-18(23)24)2-7-15(11)16/h2-9H,10H2,1H3,(H3,20,21)(H,23,24)
Stored Murcko scaffold: n1c(Oc2ccccc2)ccc3ccccc13

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.

1533512#13459
632#19142
2391#20839
2405#20853
3982#22347
4196#22549
4383#22731

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 335.357 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.808; 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 · 3216