Molecule card · MolClass #22154

3779

3779: 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: 22154
InChIKey: UCSDJTLLFYGBFV-UQBHGTAGSA-N
Canonical SMILES: NC(N)=NCCCC(NC(=O)C2CSC3CCC(Cc1ccccc1)C(=O)N23)C(=O)c5nc4ccccc4s5
Standard InChI: InChI=1S/C28H32N6O3S2/c29-28(30)31-14-6-10-20(24(35)26-33-19-9-4-5-11-22(19)39-26)32-25(36)21-16-38-23-13-12-18(27(37)34(21)23)15-17-7-2-1-3-8-17/h1-5,7-9,11,18,20-21,23H,6,10,12-16H2,(H,32,36)(H4,29,30,31)/t18-,20?,21-,23-/m0/s1
Stored Murcko scaffold: n1c(sc2ccccc12)[CH]CN[CH]C3N4[CH]C(Cc5ccccc5)CCC4SC3

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.

3777#22152
3778#22153

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 197.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 564.725 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.309; 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 · 3779