Molecule card · MolClass #22524

251

251: 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: 22524
InChIKey: FYBMKIHEKBWKGO-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NC3=CC=C(C)N(CC(=O)NCC2CCN(CC2)C(=N)N)C3(=O)
Standard InChI: InChI=1S/C22H30N6O4S/c1-15-3-6-18(7-4-15)33(31,32)26-19-8-5-16(2)28(21(19)30)14-20(29)25-13-17-9-11-27(12-10-17)22(23)24/h3-8,17,26H,9-14H2,1-2H3,(H3,23,24)(H,25,29)
Stored Murcko scaffold: S(NC1=CC=CN([CH]1)C[CH]NCC2CCNCC2)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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 474.578 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.349; 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 · 251