Molecule card · MolClass #21789

3386

3386: 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: 21789
InChIKey: KNPCGITXYFPALY-INIZCTEOSA-N
Canonical SMILES: Cc1cccc(c1)S(=O)(=O)NC(CCCNC(=N)N)C(=O)N2CCCCC2
Standard InChI: InChI=1S/C18H29N5O3S/c1-14-7-5-8-15(13-14)27(25,26)22-16(9-6-10-21-18(19)20)17(24)23-11-3-2-4-12-23/h5,7-8,13,16,22H,2-4,6,9-12H2,1H3,(H4,19,20,21)/t16-/m0/s1
Stored Murcko scaffold: S(NC[CH]N1CCCCC1)c2ccccc2

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.

4732#23063

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.521 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.912; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3386