Molecule card · MolClass #21553

3135

3135: 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: 21553
InChIKey: OCTOPOAZOCYOEW-UHFFFAOYSA-N
Canonical SMILES: CS(=O)(=O)c6ccccc6(c1ccc5c(c1)C(=O)CCN5(C(=O)c4cc(nn4(c2ccc3onc(N)c3(c2)))C(F)(F)F))
Standard InChI: InChI=1S/C28H20F3N5O5S/c1-42(39,40)24-5-3-2-4-17(24)15-6-8-20-18(12-15)22(37)10-11-35(20)27(38)21-14-25(28(29,30)31)33-36(21)16-7-9-23-19(13-16)26(32)34-41-23/h2-9,12-14H,10-11H2,1H3,(H2,32,34)
Stored Murcko scaffold: n1oc2ccc(cc2c1)-n3nccc3[CH]N4c5ccc(cc5[CH]CC4)-c6ccccc6

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 149.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 595.551 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.713; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3135