Molecule card · MolClass #23093

4764

4764: 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: 23093
InChIKey: NSWQVUKIJGGGKF-UHFFFAOYSA-N
Canonical SMILES: COc2ccc(CCNC1=NC=C(C)N(CC(=O)NCCONC(=N)N)C1(=O))cc2
Standard InChI: InChI=1S/C19H27N7O4/c1-13-11-24-17(23-8-7-14-3-5-15(29-2)6-4-14)18(28)26(13)12-16(27)22-9-10-30-25-19(20)21/h3-6,11H,7-10,12H2,1-2H3,(H,22,27)(H,23,24)(H4,20,21,25)
Stored Murcko scaffold: n1ccnc(c1)NCCc2ccccc2

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.

2959#21378
3760#22138
3761#22139
3762#22140
3765#22143
3767#22144
3771#22146
3773#22148
4763#23092
5075#23390

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: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 154.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 417.463 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.633; 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 · 4764