Molecule card · MolClass #19151

641

641: 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: 19151
InChIKey: VSAPBALCKYTRRE-UHFFFAOYSA-N
Canonical SMILES: CN3C(=O)C(Cc1ccc(cc1)C(=N)N)=Nc2cc(ccc23)C4(CC4)C(=O)N5CCCC5(C(=O)NCC(=O)O)
Standard InChI: InChI=1S/C28H30N6O5/c1-33-21-9-8-18(14-19(21)32-20(26(33)38)13-16-4-6-17(7-5-16)24(29)30)28(10-11-28)27(39)34-12-2-3-22(34)25(37)31-15-23(35)36/h4-9,14,22H,2-3,10-13,15H2,1H3,(H3,29,30)(H,31,37)(H,35,36)
Stored Murcko scaffold: n1cc(nc2cc(ccc12)C3([CH]N4CCCC4)CC3)Cc5ccccc5

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.

2399#20847
3316#21723

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 169.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 530.576 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.213; 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 · 641