Molecule card · MolClass #20383

1912

1912: 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: 20383
InChIKey: GAEQLCXDGDWUFI-KRWDZBQOSA-N
Canonical SMILES: Cc1cccc(c1)S(=O)(=O)NC(CCCNC(=N)N)C(=O)N2CCN(CC2)C(C)=O
Standard InChI: InChI=1S/C19H30N6O4S/c1-14-5-3-6-16(13-14)30(28,29)23-17(7-4-8-22-19(20)21)18(27)25-11-9-24(10-12-25)15(2)26/h3,5-6,13,17,23H,4,7-12H2,1-2H3,(H4,20,21,22)/t17-/m0/s1
Stored Murcko scaffold: [N]1CCN([CH]CNSc2ccccc2)CC1

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.

1904#20375
3094#21512
4581#22921

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 438.546 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.48; 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 · 1912