Molecule card · MolClass #20946

2505

2505: 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: 20946
InChIKey: YBUJQSNTDFNXDV-HKWRFOASSA-N
Canonical SMILES: CC(c1cccc(c1)C(=N)N)=C4CC(=O)N(c2ccc(cc2)C(=O)N3CCCC3)C4(=O)
Standard InChI: InChI=1S/C24H24N4O3/c1-15(17-5-4-6-18(13-17)22(25)26)20-14-21(29)28(24(20)31)19-9-7-16(8-10-19)23(30)27-11-2-3-12-27/h4-10,13H,2-3,11-12,14H2,1H3,(H3,25,26)/b20-15-
Stored Murcko scaffold: c1ccc(cc1)C=C2[CH]N([CH]C2)c3ccc(cc3)[CH]N4CCCC4

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.473 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.794; 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 · 2505