Molecule card · MolClass #22022

3630

3630: 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: 22022
InChIKey: IUZLAQGUBXPZCK-KUXBLMNESA-N
Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)C(CC(=O)NCC2CCCN(C2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4(c3)
Standard InChI: InChI=1S/C29H40N6O6S/c1-2-41-28(38)22-11-14-34(15-12-22)27(37)25(17-26(36)32-18-20-6-5-13-35(19-20)29(30)31)33-42(39,40)24-10-9-21-7-3-4-8-23(21)16-24/h3-4,7-10,16,20,22,25,33H,2,5-6,11-15,17-19H2,1H3,(H3,30,31)(H,32,36)/t20?,25-/m0/s1
Stored Murcko scaffold: S(NC([CH]N1CCCCC1)C[CH]NCC2CNCCC2)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.

1155#19644
4070#22429
4671#23005

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; 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: 183.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 600.732 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.572; 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 · 3630