Molecule card · MolClass #22332

3967

3967: 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: 22332
InChIKey: JFMPRYBNBMLDBW-UHFFFAOYSA-N
Canonical SMILES: COc2c(O)c(cc1cc3ccccc3(cc12))C(=O)Nc4ccc(nc4)N=C(N)N
Standard InChI: InChI=1S/C22H19N5O3/c1-30-20-16-9-13-5-3-2-4-12(13)8-14(16)10-17(19(20)28)21(29)26-15-6-7-18(25-11-15)27-22(23)24/h2-11,28H,1H3,(H,26,29)(H4,23,24,25,27)
Stored Murcko scaffold: n1cccc(c1)N[CH]c2ccc3cc4ccccc4cc3c2

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.

577#19087
584#19094
586#19096
3833#22206

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 135.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 401.419 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.255; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3967