Molecule card · MolClass #22618

4266

4266: 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: 22618
InChIKey: ILRJJEMRKWAJMZ-UHFFFAOYSA-N
Canonical SMILES: CC(C)N1CCC(CC1)NC(=O)c4cc2ccccc2n4(CC(=O)Nc3ccc(cn3)Cl)
Standard InChI: InChI=1S/C24H28ClN5O2/c1-16(2)29-11-9-19(10-12-29)27-24(32)21-13-17-5-3-4-6-20(17)30(21)15-23(31)28-22-8-7-18(25)14-26-22/h3-8,13-14,16,19H,9-12,15H2,1-2H3,(H,27,32)(H,26,28,31)
Stored Murcko scaffold: n1ccccc1N[CH]Cn2c([CH]NC3CCNCC3)cc4ccccc42

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 453.965 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.012; 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 · 4266