Molecule card · MolClass #20693

2240

2240: 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: 20693
InChIKey: TZRLMHNTMLSNAP-BVHINDKJSA-N
Canonical SMILES: CC4CNc1c(cccc1S(=O)(=O)NC(Cc2ccccc2)C(=O)N3CCC(CCO)CC3)C4
Standard InChI: InChI=1S/C26H35N3O4S/c1-19-16-22-8-5-9-24(25(22)27-18-19)34(32,33)28-23(17-21-6-3-2-4-7-21)26(31)29-13-10-20(11-14-29)12-15-30/h2-9,19-20,23,27-28,30H,10-18H2,1H3/t19?,23-/m0/s1
Stored Murcko scaffold: S(NC([CH]N1CCCCC1)Cc2ccccc2)c3cccc4c3NCCC4

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 485.641 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.548; 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 · 2240