Molecule card · MolClass #23306

4987

4987: 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: 23306
InChIKey: PHHWZEWSGHCFRK-UHFFFAOYSA-N
Canonical SMILES: Cc4cc(ccc4(NC(=O)C1(CC(=NO1)c2cccc(c2)C(=N)N)(Cn3cnnn3)))c5ccccc5S(N)(=O)=O
Standard InChI: InChI=1S/C26H25N9O4S/c1-16-11-17(20-7-2-3-8-23(20)40(29,37)38)9-10-21(16)31-25(36)26(14-35-15-30-33-34-35)13-22(32-39-26)18-5-4-6-19(12-18)24(27)28/h2-12,15H,13-14H2,1H3,(H3,27,28)(H,31,36)(H2,29,37,38)
Stored Murcko scaffold: n1ncn(n1)CC2(ON=C(c3ccccc3)C2)[CH]Nc4ccc(cc4)-c5ccccc5

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.

2496#20937
2507#20948
2596#21028
3989#22354

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 212.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 559.602 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.12; 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 · 4987