Molecule card · MolClass #21333

2914

2914: 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: 21333
InChIKey: SCZBXBBBMCBNSK-SIBCGJTDSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)C=C3CCCCCC(=Cc2ccc(cc2)C(=N)N)C3(=O)
Standard InChI: InChI=1S/C24H26N4O/c25-23(26)18-10-6-16(7-11-18)14-20-4-2-1-3-5-21(22(20)29)15-17-8-12-19(13-9-17)24(27)28/h6-15H,1-5H2,(H3,25,26)(H3,27,28)/b20-14-,21-15-
Stored Murcko scaffold: c1ccc(cc1)C=C2[CH]C(=Cc3ccccc3)CCCCC2

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.

1401#19890
3283#21695

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.49 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.859; 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 · 2914