Molecule card · MolClass #22040

3648

3648: 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: 22040
InChIKey: LXEWVHHMNPEWLX-IXALHWGKSA-N
Canonical SMILES: NC(=N)N4CCCC(NC(=O)C3CCC2CCCC(NS(=O)(=O)Cc1ccccc1)C(=O)N23)C4(O)
Standard InChI: InChI=1S/C23H34N6O5S/c24-23(25)28-13-5-10-17(21(28)31)26-20(30)19-12-11-16-8-4-9-18(22(32)29(16)19)27-35(33,34)14-15-6-2-1-3-7-15/h1-3,6-7,16-19,21,27,31H,4-5,8-14H2,(H3,24,25)(H,26,30)/t16-,17-,18-,19-,21?/m0/s1
Stored Murcko scaffold: S(NC1[CH]N2C([CH]NC3CNCCC3)CCC2CCC1)Cc4ccccc4

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 177.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 506.62 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.547; 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 · 3648