Molecule card · MolClass #21132

2703

2703: 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: 21132
InChIKey: XFFGOZQFPJOFKN-QYZOEREBSA-N
Canonical SMILES: NCCCCC(NC(=O)C2CCCN2(C(=O)C(N)CC1CCCCC1))C(=O)c3nccs3
Standard InChI: InChI=1S/C23H37N5O3S/c24-11-5-4-9-18(20(29)22-26-12-14-32-22)27-21(30)19-10-6-13-28(19)23(31)17(25)15-16-7-2-1-3-8-16/h12,14,16-19H,1-11,13,15,24-25H2,(H,27,30)/t17-,18+,19+/m1/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]C2N([CH]CCC3CCCCC3)CCC2

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.

1267#19756
4343#22693

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 159.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 463.639 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.824; 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 · 2703