Molecule card · MolClass #22411

4051

4051: 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: 22411
InChIKey: YACSJWSTKSLQEM-SDHOMARFSA-N
Canonical SMILES: CC(C)C(NC(=O)C(Cc1ccccc1)NNC(=O)NCc2ccc(F)cc2)C(=O)NC(CCCNC(=N)N)C(=O)c3nccs3
Standard InChI: InChI=1S/C31H40FN9O4S/c1-19(2)25(28(44)38-23(9-6-14-36-30(33)34)26(42)29-35-15-16-46-29)39-27(43)24(17-20-7-4-3-5-8-20)40-41-31(45)37-18-21-10-12-22(32)13-11-21/h3-5,7-8,10-13,15-16,19,23-25,40H,6,9,14,17-18H2,1-2H3,(H,38,44)(H,39,43)(H4,33,34,36)(H2,37,41,45)/t23-,24-,25-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN[CH]C(NN[CH]NCc2ccccc2)Cc3ccccc3

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: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 22; CDK 2.12 · 2026-08-19
Topological polar surface area: 231.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 653.773 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.085; 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 · 4051