Molecule card · MolClass #22075

3686

3686: 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: 22075
InChIKey: YGMAIAXBJLVVLI-KLJDGLGGSA-N
Canonical SMILES: CC(C)C(NC(=O)C(CCCNC(=N)N)NC(=O)Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)NCc2ccc(cc2)C(=N)N
Standard InChI: InChI=1S/C33H50N12O4/c1-20(2)27(45-30(48)25(11-7-17-41-33(38)39)43-26(46)18-21-8-4-3-5-9-21)31(49)44-24(10-6-16-40-32(36)37)29(47)42-19-22-12-14-23(15-13-22)28(34)35/h3-5,8-9,12-15,20,24-25,27H,6-7,10-11,16-19H2,1-2H3,(H3,34,35)(H,42,47)(H,43,46)(H,44,49)(H,45,48)(H4,36,37,40)(H4,38,39,41)/t24-,25-,27-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)C[CH]NC[CH]NC[CH]NC[CH]NCc2ccccc2

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: 16; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 12; CDK 2.12 · 2026-08-19
Rotatable bonds: 26; CDK 2.12 · 2026-08-19
Topological polar surface area: 290.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 678.829 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.108; 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 · 3686