Molecule card · MolClass #19283

774

774: 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: 19283
InChIKey: XZWIFDZVMQYDHZ-HXBUSHRASA-N
Canonical SMILES: O=C1COc4ccc(cc4(CNC(=O)C3CCCN3(C(=O)C(NC(=O)CN1)C2CCCCC2)))Cl
Standard InChI: InChI=1S/C24H31ClN4O5/c25-17-8-9-19-16(11-17)12-27-23(32)18-7-4-10-29(18)24(33)22(15-5-2-1-3-6-15)28-20(30)13-26-21(31)14-34-19/h8-9,11,15,18,22H,1-7,10,12-14H2,(H,26,31)(H,27,32)(H,28,30)/t18-,22?/m0/s1
Stored Murcko scaffold: O1c2ccccc2CN[CH]C3N([CH]C(N[CH]CN[CH]C1)C4CCCCC4)CCC3

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 490.981 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.092; 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 · 774