Molecule card · MolClass #22001

3608

3608: 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: 22001
InChIKey: DUPSMHFWFIEMOS-UHFFFAOYSA-O
Canonical SMILES: C[n+]4ccc(CN1CCC(CC1)(COc2ccc3CCN(Cc3(c2))C(=N)N)C(=O)O)nc4
Standard InChI: InChI=1S/C23H30N6O3/c1-27-8-5-19(26-16-27)14-28-10-6-23(7-11-28,21(30)31)15-32-20-3-2-17-4-9-29(22(24)25)13-18(17)12-20/h2-3,5,8,12,16H,4,6-7,9-11,13-15H2,1H3,(H3-,24,25,30,31)/p+1
Stored Murcko scaffold: n1c[nH+]ccc1CN2CCC(COc3ccc4c(c3)CNCC4)CC2

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 439.532 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.665; 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 · 3608