Molecule card · MolClass #22793

4448

4448: 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: 22793
InChIKey: DFVYWLUYNUVCNI-UHFFFAOYSA-N
Canonical SMILES: CC2=CC(=C(N)C(=O)N2(CC(=O)NCc1ccc(N)nc1(C)))S(=O)(=O)CC3CC3
Standard InChI: InChI=1S/C19H25N5O4S/c1-11-7-15(29(27,28)10-13-3-4-13)18(21)19(26)24(11)9-17(25)22-8-14-5-6-16(20)23-12(14)2/h5-7,13H,3-4,8-10,21H2,1-2H3,(H2,20,23)(H,22,25)
Stored Murcko scaffold: n1cccc(c1)CN[CH]CN2C=CC(SCC3CC3)=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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 156.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 419.5 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.065; 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 · 4448