Molecule card · MolClass #19118

608

608: 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: 19118
InChIKey: NLUXMDNTONFBKR-QPJJXVBHSA-N
Canonical SMILES: NC(=N)c3ccc(O)c(C=CCNC(=O)c1ccc(cc1)c2ccccc2)c3
Standard InChI: InChI=1S/C23H21N3O2/c24-22(25)20-12-13-21(27)19(15-20)7-4-14-26-23(28)18-10-8-17(9-11-18)16-5-2-1-3-6-16/h1-13,15,27H,14H2,(H3,24,25)(H,26,28)/b7-4+
Stored Murcko scaffold: c1ccc(cc1)C=CCN[CH]c2ccc(cc2)-c3ccccc3

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.

598#19108
609#19119
2379#20827
3241#21655
4809#23137

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 371.433 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.883; 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 · 608