Molecule card · MolClass #21806

3405

3405: 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: 21806
InChIKey: MIOHCCFKHZQDPS-MOPGFXCFSA-N
Canonical SMILES: NCCCCC(NC(=O)CN(C1CC1)C(=O)C(N)CC2CCCCC2)C(=O)c3nccs3
Standard InChI: InChI=1S/C23H37N5O3S/c24-11-5-4-8-19(21(30)22-26-12-13-32-22)27-20(29)15-28(17-9-10-17)23(31)18(25)14-16-6-2-1-3-7-16/h12-13,16-19H,1-11,14-15,24-25H2,(H,27,29)/t18-,19+/m1/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN([CH]CCC2CCCCC2)C3CC3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; 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: 1.758; 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 · 3405