Molecule card · MolClass #18937

424

424: 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: 18937
InChIKey: AJWHFWHDAUENOT-CRRLPVGBSA-N
Canonical SMILES: CCC(=O)N2C(=O)C(CCCCC(=N)N)C1c3cc(ccc3(CC12))c4cccc(c4)C(=O)N(CC)CC
Standard InChI: InChI=1S/C30H38N4O3/c1-4-27(35)34-25-18-21-15-14-20(19-10-9-11-22(16-19)29(36)33(5-2)6-3)17-24(21)28(25)23(30(34)37)12-7-8-13-26(31)32/h9-11,14-17,23,25,28H,4-8,12-13,18H2,1-3H3,(H3,31,32)/t23-,25+,28+/m1/s1
Stored Murcko scaffold: [N]1[CH]CC2c3cc(ccc3CC12)-c4ccccc4

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.

379#18892
394#18907
399#18912
2326#20775

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 502.649 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.239; 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 · 424