Structure of molecule 22962

Molecule card · MolClass #22962

4625

4625: 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
22962
InChIKey
WTMKRIUTCMULGY-WTZZRBGHSA-N
Canonical SMILES
CC(C)c5ccc(CCCN4CC(=O)N(CC(=O)NC(CC1CCCN(C1)C(=N)N)C(=O)c2nccs2)C(Cc3ccccc3)C4(=O))cc5
Standard InChI
InChI=1S/C37H47N7O4S/c1-25(2)29-14-12-26(13-15-29)10-6-17-42-24-33(46)44(31(36(42)48)21-27-8-4-3-5-9-27)23-32(45)41-30(34(47)35-40-16-19-49-35)20-28-11-7-18-43(22-28)37(38)39/h3-5,8-9,12-16,19,25,28,30-31H,6-7,10-11,17-18,20-24H2,1-2H3,(H3,38,39)(H,41,45)/t28?,30-,31+/m0/s1
Stored Murcko scaffold
n1ccsc1[CH]C(N[CH]CN2[CH]CN([CH]C2Cc3ccccc3)CCCc4ccccc4)CC5CNCCC5

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
11
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
16
CDK 2.12 · 2026-08-19
Topological polar surface area
181.03 Ų
CDK 2.12 · 2026-08-19
Molecular weight
685.881 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.457
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 · 4625