Molecule card · MolClass #19461

972

972: 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: 19461
InChIKey: YRRYSSNLNRINCN-UHFFFAOYSA-N
Canonical SMILES: CCCS(=O)(=O)NC3=CC=C(C)N(CC(=O)NCC1CCc2nc(N)sc2(C1))C3(=O)
Standard InChI: InChI=1S/C19H27N5O4S2/c1-3-8-30(27,28)23-15-6-4-12(2)24(18(15)26)11-17(25)21-10-13-5-7-14-16(9-13)29-19(20)22-14/h4,6,13,23H,3,5,7-11H2,1-2H3,(H2,20,22)(H,21,25)
Stored Murcko scaffold: n1csc2c1CCC(CN[CH]CN3[CH]C=CC=C3)C2

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 171.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 453.582 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.132; 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 · 972