Molecule card · MolClass #21353

2934

2934: 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: 21353
InChIKey: YPDIBIQZTIWETC-UHFFFAOYSA-N
Canonical SMILES: Cc3cc(C(=O)N(C)c1ccc(cc1)c2ccccc2S(N)(=O)=O)n(n3)c4cccc(c4)C(=N)N
Standard InChI: InChI=1S/C25H24N6O3S/c1-16-14-22(31(29-16)20-7-5-6-18(15-20)24(26)27)25(32)30(2)19-12-10-17(11-13-19)21-8-3-4-9-23(21)35(28,33)34/h3-15H,1-2H3,(H3,26,27)(H2,28,33,34)
Stored Murcko scaffold: [N]([CH]c1ccnn1-c2ccccc2)c3ccc(cc3)-c4ccccc4

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 156.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 488.563 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.479; 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 · 2934