Molecule card · MolClass #21949

3550

3550: 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: 21949
InChIKey: JHMLZMRJAKCEAM-UHFFFAOYSA-N
Canonical SMILES: CC(C)CNC(=O)c4ccc(c2ccc(cc2(C(=O)Nc1ccc(cc1)C(=N)N))c3nccs3)c(c4)C(=O)O
Standard InChI: InChI=1S/C29H27N5O4S/c1-16(2)15-33-26(35)18-5-9-22(24(13-18)29(37)38)21-10-6-19(28-32-11-12-39-28)14-23(21)27(36)34-20-7-3-17(4-8-20)25(30)31/h3-14,16H,15H2,1-2H3,(H3,30,31)(H,33,35)(H,34,36)(H,37,38)
Stored Murcko scaffold: n1ccsc1-c2ccc(-c3ccccc3)c([CH]Nc4ccccc4)c2

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 186.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 541.623 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.786; 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 · 3550