Molecule card · MolClass #23403

273

273: 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: 23403
InChIKey: ZMFLYRYPNJTGRJ-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NC3=CC=C(C)N(CC(=O)NCC2CCC(N)CC2)C3(=O)
Standard InChI: InChI=1S/C22H30N4O4S/c1-15-3-10-19(11-4-15)31(29,30)25-20-12-5-16(2)26(22(20)28)14-21(27)24-13-17-6-8-18(23)9-7-17/h3-5,10-12,17-18,25H,6-9,13-14,23H2,1-2H3,(H,24,27)
Stored Murcko scaffold: S(NC1=CC=CN([CH]1)C[CH]NCC2CCCCC2)c3ccccc3

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: 8; 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: 129.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 446.565 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.036; 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 · 273