Molecule card · MolClass #21725

3318

3318: 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: 21725
InChIKey: DWUQFZTZODUVSJ-YKLUDHTBSA-N
Canonical SMILES: Cc5nc(C(=O)C(NC(=O)C2CCC1CN(CC(=O)N12)S(=O)(=O)Cc3ccccc3)C4CCC(N)CC4)sc5C(=O)O
Standard InChI: InChI=1S/C28H35N5O7S2/c1-16-25(28(37)38)41-27(30-16)24(35)23(18-7-9-19(29)10-8-18)31-26(36)21-12-11-20-13-32(14-22(34)33(20)21)42(39,40)15-17-5-3-2-4-6-17/h2-6,18-21,23H,7-15,29H2,1H3,(H,31,36)(H,37,38)/t18?,19?,20-,21-,23-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]C(N[CH]C2N3[CH]CN(SCc4ccccc4)CC3CC2)C5CCCCC5

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.

3950#22316
3158#23393
2519#23394

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 216.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 617.74 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.198; 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 · 3318