Molecule card · MolClass #21225

2797

2797: 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: 21225
InChIKey: DFAIXITYTZBSLF-XOBNHNQQSA-N
Canonical SMILES: COC(=O)C3CC(=Cc1ccc(cc1)C(=N)N)C(=O)C(=Cc2ccc(cc2)C(=N)N)C3
Standard InChI: InChI=1S/C24H24N4O3/c1-31-24(30)20-12-18(10-14-2-6-16(7-3-14)22(25)26)21(29)19(13-20)11-15-4-8-17(9-5-15)23(27)28/h2-11,20H,12-13H2,1H3,(H3,25,26)(H3,27,28)/b18-10+,19-11+
Stored Murcko scaffold: c1ccc(cc1)C=C2[CH]C(=Cc3ccccc3)CCC2

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.

1914225#12646
1395#19884
1399#19888
1400#19889
1412#19901
1421#19910
4252#22604
5006#23323

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 143.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.473 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.883; 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 · 2797