Molecule card · MolClass #22522

4168

4168: 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: 22522
InChIKey: OJRKQKMPNJUKML-HWIYEDSRSA-N
Canonical SMILES: CCN(CC)C(=O)c1cccc(c1)c2ccc3c(c2)CC5C3C(CCCCC(=N)N)C(=O)N5(C(=O)OCCCc4ccccc4)
Standard InChI: InChI=1S/C37H44N4O4/c1-3-40(4-2)35(42)28-16-10-15-26(22-28)27-19-20-30-29(23-27)24-32-34(30)31(17-8-9-18-33(38)39)36(43)41(32)37(44)45-21-11-14-25-12-6-5-7-13-25/h5-7,10,12-13,15-16,19-20,22-23,31-32,34H,3-4,8-9,11,14,17-18,21,24H2,1-2H3,(H3,38,39)/t31-,32+,34-/m1/s1
Stored Murcko scaffold: O([CH]N1[CH]CC2c3ccc(cc3CC12)-c4ccccc4)CCCc5ccccc5

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 608.771 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.383; 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 · 4168