Molecule card · MolClass #22807

4463

4463: 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: 22807
InChIKey: LQCZMCRHJAOKLB-GVAUOCQISA-N
Canonical SMILES: CC(=O)NC(CC1CCCCC1)C(=O)N3CCCC3(C(=O)NC(CCCN=C(N)N)C(=O)Cc2ccccc2)
Standard InChI: InChI=1S/C29H44N6O4/c1-20(36)33-24(18-21-10-4-2-5-11-21)28(39)35-17-9-15-25(35)27(38)34-23(14-8-16-32-29(30)31)26(37)19-22-12-6-3-7-13-22/h3,6-7,12-13,21,23-25H,2,4-5,8-11,14-19H2,1H3,(H,33,36)(H,34,38)(H4,30,31,32)/t23-,24+,25-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)C[CH]CN[CH]C2N([CH]CCC3CCCCC3)CCC2

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.

381#18894

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 159.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 540.699 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.074; 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 · 4463