Molecule card · MolClass #22422

4062

4062: 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: 22422
InChIKey: XCVRAVMOZULGSZ-LCGRTSHQSA-N
Canonical SMILES: NC(=N)N6CCCC(CC(NC(=O)C2CCC1CN(CC(=O)N12)C(=O)CCc3ccccc3)C(=O)c5nc4ccccc4s5)C6
Standard InChI: InChI=1S/C33H39N7O4S/c34-33(35)38-16-6-9-22(18-38)17-25(30(43)32-37-24-10-4-5-11-27(24)45-32)36-31(44)26-14-13-23-19-39(20-29(42)40(23)26)28(41)15-12-21-7-2-1-3-8-21/h1-5,7-8,10-11,22-23,25-26H,6,9,12-20H2,(H3,34,35)(H,36,44)/t22-,23-,25-,26-/m0/s1
Stored Murcko scaffold: n1c(sc2ccccc12)[CH]C(N[CH]C3N4[CH]CN([CH]CCc5ccccc5)CC4CC3)CC6CNCCC6

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.

3373#21778

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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 181.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 629.775 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.864; 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 · 4062