Molecule card · MolClass #20281

1807

1807: 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: 20281
InChIKey: NMWFFNHLGKDPOV-LOSJGSFVSA-N
Canonical SMILES: COc1cc(C)c(c(C)c1(C))S(=O)(=O)NCC(O)C(Cc2ccccc2)NCc3cccc(c3)Cl
Standard InChI: InChI=1S/C27H33ClN2O4S/c1-18-13-26(34-4)19(2)20(3)27(18)35(32,33)30-17-25(31)24(15-21-9-6-5-7-10-21)29-16-22-11-8-12-23(28)14-22/h5-14,24-25,29-31H,15-17H2,1-4H3/t24-,25+/m0/s1
Stored Murcko scaffold: S(NCCC(NCc1ccccc1)Cc2ccccc2)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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 517.082 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.643; 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 · 1807