Molecule card · MolClass #20650

2189

2189: 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: 20650
InChIKey: YKBVOAICLHQJBM-UHFFFAOYSA-N
Canonical SMILES: CC2=CC(=C(N)C(=O)N2(CC(=O)NCc1ccc(N)nc1(C)))S(=O)(=O)C3CC3
Standard InChI: InChI=1S/C18H23N5O4S/c1-10-7-14(28(26,27)13-4-5-13)17(20)18(25)23(10)9-16(24)21-8-12-3-6-15(19)22-11(12)2/h3,6-7,13H,4-5,8-9,20H2,1-2H3,(H2,19,22)(H,21,24)
Stored Murcko scaffold: n1cccc(c1)CN[CH]CN2C=CC(SC3CC3)=C[CH]2

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: 9; 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: 156.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 405.473 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.707; 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 · 2189