Molecule card · MolClass #22661

4310

4310: 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: 22661
InChIKey: BXPLXNIOYCKFRO-UHFFFAOYSA-N
Canonical SMILES: CN(C)C(=O)C(C)(C)c1ccc3c(c1)N=C(Cc2ccc(cc2)C(=N)N)C(=O)N3(C)
Standard InChI: InChI=1S/C23H27N5O2/c1-23(2,22(30)27(3)4)16-10-11-19-17(13-16)26-18(21(29)28(19)5)12-14-6-8-15(9-7-14)20(24)25/h6-11,13H,12H2,1-5H3,(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.

3841#22214
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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 405.494 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.13; 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 · 4310