Molecule card · MolClass #23399

2540

2540: 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: 23399
InChIKey: CTKFXSVIDQTFTB-FTDQJEOFSA-N
Canonical SMILES: NC1CCC(CC1)C(NC(=O)C3CCC2CN(CC(=O)N23)S(=O)(=O)Cc4ccccc4)C(=O)c6nc5ccccc5s6
Standard InChI: InChI=1S/C30H35N5O5S2/c31-21-12-10-20(11-13-21)27(28(37)30-32-23-8-4-5-9-25(23)41-30)33-29(38)24-15-14-22-16-34(17-26(36)35(22)24)42(39,40)18-19-6-2-1-3-7-19/h1-9,20-22,24,27H,10-18,31H2,(H,33,38)/t20?,21?,22-,24-,27-/m0/s1
Stored Murcko scaffold: n1c(sc2ccccc12)[CH]C(N[CH]C3N4[CH]CN(SCc5ccccc5)CC4CC3)C6CCCCC6

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.

3948#23398

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 179.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 609.763 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.745; 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 · 2540