Molecule card · MolClass #18839

325

325: 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: 18839
InChIKey: BMHVHOJXEQTIEA-SIKLNZKXSA-N
Canonical SMILES: CCNC(=O)COc3ccc(cc3(CNC(=O)C2CCCN2(C(=O)C(N)C1CCCCC1)))Cl
Standard InChI: InChI=1S/C24H35ClN4O4/c1-2-27-21(30)15-33-20-11-10-18(25)13-17(20)14-28-23(31)19-9-6-12-29(19)24(32)22(26)16-7-4-3-5-8-16/h10-11,13,16,19,22H,2-9,12,14-15,26H2,1H3,(H,27,30)(H,28,31)/t19-,22+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N([CH]CC3CCCCC3)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.

323#18837
823#19330
963#19452
1011#19500
2535#20972
2598#21030
2935#21354
3414#21815
3431#21832
3729#22115
3730#22116
3733#22119
3734#22120
3857#22229
3997#22362
4842#23168
4973#23293

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: 479.013 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.919; 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 · 325