Molecule card · MolClass #20321

1847

1847: 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: 20321
InChIKey: VBSMXQWFXVIPLT-CVEARBPZSA-N
Canonical SMILES: Cc3c(nc(CNC(=O)C2C=CCN2(C(=O)C(CC1CCCCC1)NCC(=O)O))s3)C(=N)N
Standard InChI: InChI=1S/C22H32N6O4S/c1-13-19(20(23)24)27-17(33-13)11-26-21(31)16-8-5-9-28(16)22(32)15(25-12-18(29)30)10-14-6-3-2-4-7-14/h5,8,14-16,25H,2-4,6-7,9-12H2,1H3,(H3,23,24)(H,26,31)(H,29,30)/t15-,16+/m1/s1
Stored Murcko scaffold: n1ccsc1CN[CH]C2C=CCN2[CH]CCC3CCCCC3

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.

3038#21457
3050#21469

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 189.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 476.594 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.191; 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 · 1847