Molecule card · MolClass #22412

4052

4052: 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: 22412
InChIKey: RQRUABSSKUUZEJ-UHFFFAOYSA-N
Canonical SMILES: Cc3nn(c1ccc2onc(N)c2(c1))c4C(=O)N(CCc34)c5ccc(cc5)c6ccccc6(CN(C)C)
Standard InChI: InChI=1S/C29H28N6O2/c1-18-23-14-15-34(21-10-8-19(9-11-21)24-7-5-4-6-20(24)17-33(2)3)29(36)27(23)35(31-18)22-12-13-26-25(16-22)28(30)32-37-26/h4-13,16H,14-15,17H2,1-3H3,(H2,30,32)
Stored Murcko scaffold: n1oc2ccc(cc2c1)-n3ncc4c3[CH]N(c5ccc(cc5)-c6ccccc6)CC4

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.

1868#20342
1884#20358
3073#21491
3384#21787
4576#22916

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 492.573 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.821; 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 · 4052