Molecule card · MolClass #19744

1255

1255: 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: 19744
InChIKey: FKELEGYESNNKKG-UNMCSNQZSA-N
Canonical SMILES: NC(=N)N1CCC(CC1)C(=O)NCC2CCCN2C(=O)C(CO)NS(=O)(=O)c3ccc4ccccc4(c3)
Standard InChI: InChI=1S/C25H34N6O5S/c26-25(27)30-12-9-18(10-13-30)23(33)28-15-20-6-3-11-31(20)24(34)22(16-32)29-37(35,36)21-8-7-17-4-1-2-5-19(17)14-21/h1-2,4-5,7-8,14,18,20,22,29,32H,3,6,9-13,15-16H2,(H3,26,27)(H,28,33)/t20-,22-/m0/s1
Stored Murcko scaffold: S(NC[CH]N1CCCC1CN[CH]C2CCNCC2)c3ccc4ccccc4c3

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 177.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 530.642 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.384; 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 · 1255