Molecule card · MolClass #20205

1731

1731: 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: 20205
InChIKey: YMLGGFFMAHXYRQ-JOCHJYFZSA-N
Canonical SMILES: CCC(C)NC(=O)c1cc(N)cc(c1)C4=CN=C(NC(C)C)C(=O)N4(CC(=O)NCc2ccc(cc2C(=O)NCCN3CCOCC3)C(=N)N)
Standard InChI: InChI=1S/C35H48N10O5/c1-5-22(4)43-33(47)26-14-25(15-27(36)16-26)29-19-41-32(42-21(2)3)35(49)45(29)20-30(46)40-18-24-7-6-23(31(37)38)17-28(24)34(48)39-8-9-44-10-12-50-13-11-44/h6-7,14-17,19,21-22H,5,8-13,18,20,36H2,1-4H3,(H3,37,38)(H,39,48)(H,40,46)(H,41,42)(H,43,47)/t22-/m1/s1
Stored Murcko scaffold: N1=C[CH]N(C(=C1)c2ccccc2)C[CH]NCc3ccccc3[CH]NCCN4CCOCC4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 15; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 220.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 688.821 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.587; 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 · 1731