Molecule card · MolClass #21968

3572

3572: 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: 21968
InChIKey: GUOKCKDQHOLDBV-UHFFFAOYSA-O
Canonical SMILES: C[n+]1ccc(cc1)CNC(=O)c4cc2cc(N)ccc2n4(Cc3cccc(c3)C(=N)N)
Standard InChI: InChI=1S/C24H24N6O/c1-29-9-7-16(8-10-29)14-28-24(31)22-13-19-12-20(25)5-6-21(19)30(22)15-17-3-2-4-18(11-17)23(26)27/h2-13H,14-15,25H2,1H3,(H3-,26,27,28,31)/p+1
Stored Murcko scaffold: c1ccc(cc1)Cn2c([CH]NCc3cc[nH+]cc3)cc4ccccc42

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.

No other molecules currently have this stored scaffold.

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 413.496 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.499; 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 · 3572