Molecule card · MolClass #23011

4677

4677: 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: 23011
InChIKey: KXALYIJQISMIND-IFMALSPDSA-N
Canonical SMILES: NC(=N)c1cccc(c1)C5=NOC(Cn2cnnn2)C5(C(=O)Nc3ccc(cc3)c4ccccc4S(N)(=O)=O)
Standard InChI: InChI=1S/C25H23N9O4S/c26-24(27)17-5-3-4-16(12-17)23-22(20(38-31-23)13-34-14-29-32-33-34)25(35)30-18-10-8-15(9-11-18)19-6-1-2-7-21(19)39(28,36)37/h1-12,14,20,22H,13H2,(H3,26,27)(H,30,35)(H2,28,36,37)/t20-,22-/m1/s1
Stored Murcko scaffold: n1ncn(n1)CC2ON=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.

No other molecules currently have this stored scaffold.

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: 545.575 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.921; 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 · 4677