Molecule card · MolClass #22324

3958

3958: 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: 22324
InChIKey: QLMOBIVSZIUHQP-LJAQVGFWSA-N
Canonical SMILES: CN(CC(=O)NC(CCCCN)C(=O)C(=O)Nc1ccc(cc1)Oc2cccnc2)C(=O)c3ccccc3Sc4ccccc4(C#N)
Standard InChI: InChI=1S/C35H34N6O5S/c1-41(35(45)28-11-3-5-14-31(28)47-30-13-4-2-9-24(30)21-37)23-32(42)40-29(12-6-7-19-36)33(43)34(44)39-25-15-17-26(18-16-25)46-27-10-8-20-38-22-27/h2-5,8-11,13-18,20,22,29H,6-7,12,19,23,36H2,1H3,(H,39,44)(H,40,42)/t29-/m0/s1
Stored Murcko scaffold: n1cccc(Oc2ccc(cc2)N[CH][CH]CN[CH]C[N][CH]c3ccccc3Sc4ccccc4)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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 192.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 650.749 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.681; 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 · 3958