Molecule card · MolClass #21078

2648

2648: 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: 21078
InChIKey: AVFUAEDDAJCFDH-IBGZPJMESA-N
Canonical SMILES: COc1ccc2ccc(cc2(c1))S(=O)(=O)NC4CCN(Cc3cc(cs3)C(=N)N)C4(=O)
Standard InChI: InChI=1S/C21H22N4O4S2/c1-29-16-4-2-13-3-5-18(10-14(13)8-16)31(27,28)24-19-6-7-25(21(19)26)11-17-9-15(12-30-17)20(22)23/h2-5,8-10,12,19,24H,6-7,11H2,1H3,(H3,22,23)/t19-/m0/s1
Stored Murcko scaffold: s1cccc1CN2[CH]C(NSc3ccc4ccccc4c3)CC2

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: 7; 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: 162.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 458.557 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.346; 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 · 2648