Molecule card · MolClass #19471

982

982: 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: 19471
InChIKey: VGFDMPDZPNMFII-LRUHZDSUSA-N
Canonical SMILES: CC(C)(C)OC(=O)NC(c1ccsc1)C(=O)N2CCCC2(C(=O)NC(C=O)CCCN=C(N)N)
Standard InChI: InChI=1S/C22H34N6O5S/c1-22(2,3)33-21(32)27-17(14-8-11-34-13-14)19(31)28-10-5-7-16(28)18(30)26-15(12-29)6-4-9-25-20(23)24/h8,11-13,15-17H,4-7,9-10H2,1-3H3,(H,26,30)(H,27,32)(H4,23,24,25)/t15?,16-,17+/m0/s1
Stored Murcko scaffold: s1ccc(c1)C[CH]N2CCCC2

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 197.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 494.61 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.804; 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 · 982