Molecule card · MolClass #23085

4755

4755: 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: 23085
InChIKey: UQMQDENIEBTYNQ-ZDUSSCGKSA-N
Canonical SMILES: Cc3nc(N)ccc3(CNC(=O)CN2C(=O)C(N)CSc1ccccc12)
Standard InChI: InChI=1S/C18H21N5O2S/c1-11-12(6-7-16(20)22-11)8-21-17(24)9-23-14-4-2-3-5-15(14)26-10-13(19)18(23)25/h2-7,13H,8-10,19H2,1H3,(H2,20,22)(H,21,24)/t13-/m0/s1
Stored Murcko scaffold: n1cccc(c1)CN[CH]CN2[CH]CCSc3ccccc32

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.

3673#22064
3679#22069

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 139.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 371.458 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.169; 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 · 4755