Molecule card · MolClass #22273

3906

3906: 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: 22273
InChIKey: QTWOUIZTPSVGGJ-UHFFFAOYSA-N
Canonical SMILES: COC(=O)Cn2c(cc1cnccc12)CN3CCN(CC3(=O))S(=O)(=O)c5cc4ccc(cc4s5)Cl
Standard InChI: InChI=1S/C23H21ClN4O5S2/c1-33-22(30)14-28-18(8-16-11-25-5-4-19(16)28)12-26-6-7-27(13-21(26)29)35(31,32)23-9-15-2-3-17(24)10-20(15)34-23/h2-5,8-11H,6-7,12-14H2,1H3
Stored Murcko scaffold: n1ccc2[nH]c(cc2c1)CN3[CH]CN(Sc4sc5ccccc5c4)CC3

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.

1483#19971
3295#21706
4255#22607
4384#22732

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 533.023 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.864; 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 · 3906