Molecule card · MolClass #22478

4120

4120: 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: 22478
InChIKey: IZMAXBVTGIAJJW-YSYXNDDBSA-N
Canonical SMILES: NC(=N)N4CCCC(CNC(=O)CC(NS(=O)(=O)c1ccc2ccccc2(c1))C(=O)N3CCOCC3)C4
Standard InChI: InChI=1S/C25H34N6O5S/c26-25(27)31-9-3-4-18(17-31)16-28-23(32)15-22(24(33)30-10-12-36-13-11-30)29-37(34,35)21-8-7-19-5-1-2-6-20(19)14-21/h1-2,5-8,14,18,22,29H,3-4,9-13,15-17H2,(H3,26,27)(H,28,32)/t18?,22-/m0/s1
Stored Murcko scaffold: O1CCN([CH]C(NSc2ccc3ccccc3c2)C[CH]NCC4CNCCC4)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.

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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 166.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 530.642 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.512; 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 · 4120