Molecule card · MolClass #22824

4480

4480: 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: 22824
InChIKey: VSHBEBIVNLJTGI-OWOJBTEDSA-N
Canonical SMILES: NC(=N)c3ccc(O)c(C=CCNC(=O)c1ccc(cc1)c2ccnc(c2)C(N)=O)c3
Standard InChI: InChI=1S/C23H21N5O3/c24-21(25)18-7-8-20(29)17(12-18)2-1-10-28-23(31)15-5-3-14(4-6-15)16-9-11-27-19(13-16)22(26)30/h1-9,11-13,29H,10H2,(H3,24,25)(H2,26,30)(H,28,31)/b2-1+
Stored Murcko scaffold: n1ccc(cc1)-c2ccc(cc2)[CH]NCC=Cc3ccccc3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 155.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 415.445 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.607; 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 · 4480