Molecule card · MolClass #22482

4124

4124: 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: 22482
InChIKey: BIVHPZLZDZBHDL-AWEZNQCLSA-N
Canonical SMILES: CC(NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2ccc3ccccc3(c2)
Standard InChI: InChI=1S/C22H23N5O2/c1-14(17-7-6-15-4-2-3-5-18(15)12-17)26-20(28)13-25-22(29)27-19-10-8-16(9-11-19)21(23)24/h2-12,14H,13H2,1H3,(H3,23,24)(H,26,28)(H2,25,27,29)/t14-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)N[CH]NC[CH]NCc2ccc3ccccc3c2

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 389.451 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.2; 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 · 4124