Molecule card · MolClass #23066

4735

4735: 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: 23066
InChIKey: GSQQRIKCCGDNLT-VQTJNVASSA-N
Canonical SMILES: O=C(NC2CCCC2(NC(=O)c1ccc(Cl)s1))c3ccc(cc3)C4(CC4)CN5CCCC5
Standard InChI: InChI=1S/C25H30ClN3O2S/c26-22-11-10-21(32-22)24(31)28-20-5-3-4-19(20)27-23(30)17-6-8-18(9-7-17)25(12-13-25)16-29-14-1-2-15-29/h6-11,19-20H,1-5,12-16H2,(H,27,30)(H,28,31)/t19-,20+/m0/s1
Stored Murcko scaffold: s1cccc1[CH]NC2CCCC2N[CH]c3ccc(cc3)C4(CN5CCCC5)CC4

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 472.045 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.46; 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 · 4735