Molecule card · MolClass #22878

4536

4536: 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: 22878
InChIKey: MGAQOPOKKIOCCX-MJZABRMRSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)C=C3CCC(=Cc2ccc(cc2)C(=N)N)C3(=O)
Standard InChI: InChI=1S/C21H20N4O/c22-20(23)15-5-1-13(2-6-15)11-17-9-10-18(19(17)26)12-14-3-7-16(8-4-14)21(24)25/h1-8,11-12H,9-10H2,(H3,22,23)(H3,24,25)/b17-11-,18-12+
Stored Murcko scaffold: c1ccc(cc1)C=C2[CH]C(=Cc3ccccc3)CC2

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.

1916823#12924
1404#19893
24814700#34637
COc1ccc(C=C2CCC(=Cc3ccc(OC)c(OC)c3)C2=O)cc1OC#154447

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 344.41 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.152; 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 · 4536