Molecule card · MolClass #22942

4602

4602: 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: 22942
InChIKey: MIQHQLQNRKHWBP-UHFFFAOYSA-N
Canonical SMILES: Cc5nc(N)ccc5(CNC(=O)C1C=CCN2C(=O)N(C(=O)N12)C(CSc3ccc(cc3)Br)C(=O)N4CCOCC4)
Standard InChI: InChI=1S/C27H30BrN7O5S/c1-17-18(4-9-23(29)31-17)15-30-24(36)21-3-2-10-33-26(38)34(27(39)35(21)33)22(25(37)32-11-13-40-14-12-32)16-41-20-7-5-19(28)6-8-20/h2-9,21-22H,10-16H2,1H3,(H2,29,31)(H,30,36)
Stored Murcko scaffold: n1cccc(c1)CN[CH]C2C=CCn3cn(cn32)C([CH]N4CCOCC4)CSc5ccccc5

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.

3319#21726

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 166.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 644.542 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.373; 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 · 4602