Molecule card · MolClass #19453

964

964: 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: 19453
InChIKey: QTRLBFOGRYRBHO-NZQKXSOJSA-N
Canonical SMILES: NC(C1CCCCC1)C(=O)N4CCCC4(C(=O)NCc3cc(ccc3(OCC(=O)NC2CC2))Cl)
Standard InChI: InChI=1S/C25H35ClN4O4/c26-18-8-11-21(34-15-22(31)29-19-9-10-19)17(13-18)14-28-24(32)20-7-4-12-30(20)25(33)23(27)16-5-2-1-3-6-16/h8,11,13,16,19-20,23H,1-7,9-10,12,14-15,27H2,(H,28,32)(H,29,31)/t20-,23+/m0/s1
Stored Murcko scaffold: O(c1ccccc1CN[CH]C2N([CH]CC3CCCCC3)CCC2)C[CH]NC4CC4

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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 491.024 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.039; 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 · 964