Molecule card · MolClass #22393

4033

4033: 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: 22393
InChIKey: NTOPOHYVAZXHQE-IDUDEYGOSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)C=C3CCCCCCCC(=Cc2ccc(cc2)C(=N)N)C3(=O)
Standard InChI: InChI=1S/C26H30N4O/c27-25(28)20-12-8-18(9-13-20)16-22-6-4-2-1-3-5-7-23(24(22)31)17-19-10-14-21(15-11-19)26(29)30/h8-17H,1-7H2,(H3,27,28)(H3,29,30)/b22-16-,23-17-
Stored Murcko scaffold: c1ccc(cc1)C=C2[CH]C(=Cc3ccccc3)CCCCCCC2

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.

2890#21310
4253#22605

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: 414.544 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.997; 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 · 4033