Molecule card · MolClass #19897

1408

1408: 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: 19897
InChIKey: YTHGWGKRZLUTAJ-UHFFFAOYSA-N
Canonical SMILES: CCn2c(cc1ccc(cc12)C(=N)N)CN4C(=O)COc3cc(ccc34)OC5CCN(CC5)C(C)=N
Standard InChI: InChI=1S/C27H32N6O3/c1-3-32-20(12-18-4-5-19(27(29)30)13-24(18)32)15-33-23-7-6-22(14-25(23)35-16-26(33)34)36-21-8-10-31(11-9-21)17(2)28/h4-7,12-14,21,28H,3,8-11,15-16H2,1-2H3,(H3,29,30)
Stored Murcko scaffold: O1c2cc(OC3CCNCC3)ccc2N([CH]C1)Cc4cc5ccccc5[nH]4

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.

1430#19919

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 488.582 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.314; 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 · 1408