Molecule card · MolClass #19589

1100

1100: 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: 19589
InChIKey: DMQFUYWZBDUMCV-UHFFFAOYSA-N
Canonical SMILES: NC(=N)NOCCCOc1cc(cc(c1)Cl)C(=O)N2CCC(CC2)Cc3ccccc3
Standard InChI: InChI=1S/C23H29ClN4O3/c24-20-14-19(15-21(16-20)30-11-4-12-31-27-23(25)26)22(29)28-9-7-18(8-10-28)13-17-5-2-1-3-6-17/h1-3,5-6,14-16,18H,4,7-13H2,(H4,25,26,27)
Stored Murcko scaffold: c1ccc(cc1)[CH]N2CCC(Cc3ccccc3)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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 444.955 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.151; 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 · 1100