Molecule card · MolClass #19712

1223

1223: 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: 19712
InChIKey: CWIFCDICUDKDPV-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)CC3OCCN(NCc2ccccc2)C3(=O)
Standard InChI: InChI=1S/C21H25N5O3/c22-20(23)17-8-6-16(7-9-17)13-24-19(27)12-18-21(28)26(10-11-29-18)25-14-15-4-2-1-3-5-15/h1-9,18,25H,10-14H2,(H3,22,23)(H,24,27)
Stored Murcko scaffold: O1CCN([CH]C1C[CH]NCc2ccccc2)NCc3ccccc3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.456 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.144; 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 · 1223