Molecule card · MolClass #21963

3564

3564: 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: 21963
InChIKey: ULQUPWKRNMIQJA-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(ccn1)N2CCC(CC2)(COc3ccc4CCN(Cc4(c3))C(=N)N)C(=O)O
Standard InChI: InChI=1S/C23H29N5O3/c1-16-12-19(4-8-26-16)27-10-6-23(7-11-27,21(29)30)15-31-20-3-2-17-5-9-28(22(24)25)14-18(17)13-20/h2-4,8,12-13H,5-7,9-11,14-15H2,1H3,(H3,24,25)(H,29,30)
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
3594#21988
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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 423.509 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.869; 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 · 3564