Molecule card · MolClass #23393

3158

3158: 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: 23393
InChIKey: YZQIICAYGKMHGV-JSSYZSAGSA-N
Canonical SMILES: NC1CCC(CC1)C(NC(=O)C3CCC2CN(CC(=O)N23)S(=O)(=O)Cc4ccccc4)C(=O)c5nccs5
Standard InChI: InChI=1S/C26H33N5O5S2/c27-19-8-6-18(7-9-19)23(24(33)26-28-12-13-37-26)29-25(34)21-11-10-20-14-30(15-22(32)31(20)21)38(35,36)16-17-4-2-1-3-5-17/h1-5,12-13,18-21,23H,6-11,14-16,27H2,(H,29,34)/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.

3318#21725
3950#22316
2519#23394

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: 559.704 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.408; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3158