Molecule card · MolClass #19018

506

506: 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: 19018
InChIKey: DLMRECVZSJTUHL-UHFFFAOYSA-N
Canonical SMILES: CC3CCN(CC(CCCNC(=N)N)NS(=O)(=O)c2cccc1CC(C)CNc12)C(C3)C(=O)O
Standard InChI: InChI=1S/C23H38N6O4S/c1-15-8-10-29(19(12-15)22(30)31)14-18(6-4-9-26-23(24)25)28-34(32,33)20-7-3-5-17-11-16(2)13-27-21(17)20/h3,5,7,15-16,18-19,27-28H,4,6,8-14H2,1-2H3,(H,30,31)(H4,24,25,26)
Stored Murcko scaffold: S(NCCN1CCCCC1)c2cccc3c2NCCC3

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 169.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 494.653 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.946; 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 · 506