Molecule card · MolClass #19347

841

841: 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: 19347
InChIKey: ZGTXQBGGQAQPFQ-RGEXLXHISA-N
Canonical SMILES: CC(c1cccc(c1)C(=N)N)=C3CC(=O)N(c2ccc(cc2)C(C)(C)C)C3(=O)
Standard InChI: InChI=1S/C23H25N3O2/c1-14(15-6-5-7-16(12-15)21(24)25)19-13-20(27)26(22(19)28)18-10-8-17(9-11-18)23(2,3)4/h5-12H,13H2,1-4H3,(H3,24,25)/b19-14-
Stored Murcko scaffold: c1ccc(cc1)C=C2[CH]N([CH]C2)c3ccccc3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 375.464 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.558; 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 · 841