Molecule card · MolClass #18612

93

93: 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: 18612
InChIKey: LWSUAVKYPPCCRD-UHFFFAOYSA-N
Canonical SMILES: CC3=CN=C(NCCc1ccccc1)C(=O)N3(CC(=O)NCc2ccc(C(=N)NO)s2)
Standard InChI: InChI=1S/C21H24N6O3S/c1-14-11-25-20(23-10-9-15-5-3-2-4-6-15)21(29)27(14)13-18(28)24-12-16-7-8-17(31-16)19(22)26-30/h2-8,11,30H,9-10,12-13H2,1H3,(H2,22,26)(H,23,25)(H,24,28)
Stored Murcko scaffold: N=1C=CN([CH]C1NCCc2ccccc2)C[CH]NCc3sccc3

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.

2144#20608

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 158.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 440.521 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.986; 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 · 93