Molecule card · MolClass #23174

4848

4848: 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: 23174
InChIKey: FFVKUGPFMIACQH-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)CS(=O)(=O)NC4=CC=C(C)N(CC(=O)NC2CCc3nc(N)sc3(C2))C4(=O)
Standard InChI: InChI=1S/C23H27N5O4S2/c1-14-3-6-16(7-4-14)13-34(31,32)27-19-9-5-15(2)28(22(19)30)12-21(29)25-17-8-10-18-20(11-17)33-23(24)26-18/h3-7,9,17,27H,8,10-13H2,1-2H3,(H2,24,26)(H,25,29)
Stored Murcko scaffold: n1csc2c1CCC(N[CH]CN3C=CC=C([CH]3)NSCc4ccccc4)C2

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.

967#19462
978#19467
999#19807
991#20496
3208#21623
3248#21662
3998#22363
973#23402

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 171.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 501.625 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.103; 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 · 4848