Molecule card · MolClass #21111

2681

2681: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 21111
InChIKey: JSKMVHUXIFUGCO-FQEVSTJZSA-N
Canonical SMILES: NCCCCC(NC(=O)CN(C1CC1)C2Cc3ccccc3(C2))C(=O)c4nccs4
Standard InChI: InChI=1S/C23H30N4O2S/c24-10-4-3-7-20(22(29)23-25-11-12-30-23)26-21(28)15-27(18-8-9-18)19-13-16-5-1-2-6-17(16)14-19/h1-2,5-6,11-12,18-20H,3-4,7-10,13-15,24H2,(H,26,28)/t20-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN(C2Cc3ccccc3C2)C4CC4

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 426.577 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.496; 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 · 2681