Molecule card · MolClass #21999

3605

3605: 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: 21999
InChIKey: LQQKLKIFKGJEDD-UHFFFAOYSA-N
Canonical SMILES: NC(=N)N1CCc2ccc(cc2(C1))OCCC3(CCN(CC3)c4ccncc4)C(=O)O
Standard InChI: InChI=1S/C23H29N5O3/c24-22(25)28-11-5-17-1-2-20(15-18(17)16-28)31-14-8-23(21(29)30)6-12-27(13-7-23)19-3-9-26-10-4-19/h1-4,9-10,15H,5-8,11-14,16H2,(H3,24,25)(H,29,30)
Stored Murcko scaffold: n1ccc(cc1)N2CCC(CCOc3ccc4c(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.

No other molecules currently have this stored scaffold.

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: 7; 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: 2.912; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3605