Molecule card · MolClass #19994

1507

1507: 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: 19994
InChIKey: FEJQBFKCCZTBNB-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Nc1nc(C)c(s1)S(=O)(=O)N3CCN(CC(=O)NC(CCCN=C(N)N)C(=O)c2nccs2)C(=O)C3
Standard InChI: InChI=1S/C21H29N9O6S3/c1-12-19(38-21(26-12)27-13(2)31)39(35,36)30-8-7-29(16(33)11-30)10-15(32)28-14(4-3-5-25-20(22)23)17(34)18-24-6-9-37-18/h6,9,14H,3-5,7-8,10-11H2,1-2H3,(H,28,32)(H4,22,23,25)(H,26,27,31)
Stored Murcko scaffold: n1csc(SN2C[CH]N(C[CH]NC[CH]c3nccs3)CC2)c1

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: 15; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 288 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 599.711 g/mol; CDK 2.12 · 2026-08-19
XLogP: -3.282; 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 · 1507