Molecule card · MolClass #22650

4299

4299: 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: 22650
InChIKey: MCKIKXFHLVUSJW-NYDCQLBNSA-N
Canonical SMILES: OCC(Cc1ccccc1)Nc2ccncc2S(=O)(=O)NC(c3ccc4ccccc4(c3))C(=O)N5CCC(CCF)CC5
Standard InChI: InChI=1S/C33H37FN4O4S/c34-16-12-24-14-18-38(19-15-24)33(40)32(28-11-10-26-8-4-5-9-27(26)21-28)37-43(41,42)31-22-35-17-13-30(31)36-29(23-39)20-25-6-2-1-3-7-25/h1-11,13,17,21-22,24,29,32,37,39H,12,14-16,18-20,23H2,(H,35,36)/t29-,32-/m0/s1
Stored Murcko scaffold: n1ccc(NCCc2ccccc2)c(SNC([CH]N3CCCCC3)c4ccc5ccccc5c4)c1

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 604.737 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.198; 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.

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 · 4299