Molecule card · MolClass #22214

3841

3841: 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: 22214
InChIKey: JTKVGEHPFAGSHN-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C(C)(C)c1ccc3c(c1)N=C(Cc2ccc(cc2)C(=N)N)C(=O)N3(C)
Standard InChI: InChI=1S/C23H26N4O3/c1-5-30-22(29)23(2,3)16-10-11-19-17(13-16)26-18(21(28)27(19)4)12-14-6-8-15(9-7-14)20(24)25/h6-11,13H,5,12H2,1-4H3,(H3,24,25)
Stored Murcko scaffold: n1cc(nc2ccccc12)Cc3ccccc3

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.

4310#22661
49646915#27981
49666083#32755
49645797#32971
14743151#45984

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.478 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.942; 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 · 3841