Molecule card · MolClass #22666

4315

4315: 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: 22666
InChIKey: HLKFOKYRDAMWPA-UHFFFAOYSA-N
Canonical SMILES: CN5CCc6nc(C(=O)N2CCN(CC2(C(=O)NCc1ccccc1))S(=O)(=O)c3ccc4cc(ccc4(c3))Cl)sc6(C5)
Standard InChI: InChI=1S/C30H30ClN5O4S2/c1-34-12-11-25-27(19-34)41-29(33-25)30(38)36-14-13-35(18-26(36)28(37)32-17-20-5-3-2-4-6-20)42(39,40)24-10-8-21-15-23(31)9-7-22(21)16-24/h2-10,15-16,26H,11-14,17-19H2,1H3,(H,32,37)
Stored Murcko scaffold: n1c(sc2c1CCNC2)[CH]N3CCN(Sc4ccc5ccccc5c4)CC3[CH]NCc6ccccc6

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 139.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 624.177 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.86; 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 · 4315