Molecule card · MolClass #19885

1396

1396: 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: 19885
InChIKey: ADVQATPYEGKJGJ-SQNIBIBYSA-N
Canonical SMILES: NC(N)=NCCCC(NC(=O)C2CCCN2(C(=O)C(N)Cc1ccccc1))C(=O)c3nccs3
Standard InChI: InChI=1S/C23H31N7O3S/c24-16(14-15-6-2-1-3-7-15)22(33)30-12-5-9-18(30)20(32)29-17(8-4-10-28-23(25)26)19(31)21-27-11-13-34-21/h1-3,6-7,11,13,16-18H,4-5,8-10,12,14,24H2,(H,29,32)(H4,25,26,28)/t16-,17+,18+/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.

1281#19770
1391#19880
1403#19892
1611#20085
1671#20145
2076#20544
2510#20951
2794#21222
2923#21342
5051#23367

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: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 198.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 485.604 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.169; 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 · 1396