Molecule card · MolClass #19734

1245

1245: 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: 19734
InChIKey: COLLEBNQWLYCDQ-FUDKSRODSA-N
Canonical SMILES: COC(=O)CC(NS(=O)(=O)c1ccc2ccccc2(c1))C(=O)N4CCCC4(CNC(=O)C3CCCN(C3)C(=N)N)
Standard InChI: InChI=1S/C27H36N6O6S/c1-39-24(34)15-23(31-40(37,38)22-11-10-18-6-2-3-7-19(18)14-22)26(36)33-13-5-9-21(33)16-30-25(35)20-8-4-12-32(17-20)27(28)29/h2-3,6-7,10-11,14,20-21,23,31H,4-5,8-9,12-13,15-17H2,1H3,(H3,28,29)(H,30,35)/t20-,21-,23-/m0/s1
Stored Murcko scaffold: S(NC[CH]N1CCCC1CN[CH]C2CNCCC2)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.

1256#19745
1288#19777
2692#21121
2802#21230
3233#21647
4380#22728

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: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 183.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 572.678 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.954; 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 · 1245