Molecule card · MolClass #19604

1115

1115: 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: 19604
InChIKey: OFHIDCXTPRDHRY-UHFFFAOYSA-N
Canonical SMILES: CC(NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2ccc(cc2)NC(=O)C3CC3
Standard InChI: InChI=1S/C22H26N6O3/c1-13(14-4-8-17(9-5-14)27-21(30)16-2-3-16)26-19(29)12-25-22(31)28-18-10-6-15(7-11-18)20(23)24/h4-11,13,16H,2-3,12H2,1H3,(H3,23,24)(H,26,29)(H,27,30)(H2,25,28,31)
Stored Murcko scaffold: c1ccc(cc1)N[CH]NC[CH]NCc2ccc(cc2)N[CH]C3CC3

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 149.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.481 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.394; 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 · 1115