Molecule card · MolClass #21995

3601

3601: 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: 21995
InChIKey: LPTASIIAJAYUQL-FFELKDMISA-N
Canonical SMILES: CC(=O)NC(Cc1ccccc1)C(=O)N3CCCC3(C(=O)NC2CCCN(C(=N)N)C2(O))
Standard InChI: InChI=1S/C22H32N6O4/c1-14(29)25-17(13-15-7-3-2-4-8-15)21(32)27-11-6-10-18(27)19(30)26-16-9-5-12-28(20(16)31)22(23)24/h2-4,7-8,16-18,20,31H,5-6,9-13H2,1H3,(H3,23,24)(H,25,29)(H,26,30)/t16-,17-,18+,20?/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CC[CH]N2CCCC2[CH]NC3CNCCC3

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 151.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 444.528 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.932; 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 · 3601