Molecule card · MolClass #20549

2081

2081: 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: 20549
InChIKey: LLSMVIKCWLJOBO-SDHOMARFSA-N
Canonical SMILES: CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)NCc2ccc(c(c2)Cl)Cl)C(=O)NC(CCCNC(=N)N)C(=O)c3nccs3
Standard InChI: InChI=1S/C31H38Cl2N8O4S/c1-18(2)25(28(44)39-23(9-6-12-37-30(34)35)26(42)29-36-13-14-46-29)41-27(43)24(16-19-7-4-3-5-8-19)40-31(45)38-17-20-10-11-21(32)22(33)15-20/h3-5,7-8,10-11,13-15,18,23-25H,6,9,12,16-17H2,1-2H3,(H,39,44)(H,41,43)(H4,34,35,37)(H2,38,40,45)/t23-,24-,25-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN[CH]C(N[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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 21; CDK 2.12 · 2026-08-19
Topological polar surface area: 219.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 689.658 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.792; 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 · 2081