Molecule card · MolClass #21988

3594

3594: 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: 21988
InChIKey: FDZAXSSJRTXJLF-UHFFFAOYSA-N
Canonical SMILES: NC(=N)N1CCc2ccc(cc2(C1))OCC3CCN(CC3)c4ccncc4(CCC(=O)O)
Standard InChI: InChI=1S/C24H31N5O3/c25-24(26)29-12-8-18-1-3-21(13-20(18)15-29)32-16-17-6-10-28(11-7-17)22-5-9-27-14-19(22)2-4-23(30)31/h1,3,5,9,13-14,17H,2,4,6-8,10-12,15-16H2,(H3,25,26)(H,30,31)
Stored Murcko scaffold: n1ccc(cc1)N2CCC(COc3ccc4c(c3)CNCC4)CC2

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.

1898#20369
3556#21955
3564#21963
3611#22004
3612#22005
3617#22010
4113#22472

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 437.536 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.194; 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 · 3594