Molecule card · MolClass #20586

2119

2119: 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: 20586
InChIKey: OVBHVFLKMRIMFI-RBUKOAKNSA-N
Canonical SMILES: COC(=O)CC1C(=O)N(CCN1S(=O)(=O)Cc2ccccc2)CC(=O)NC(CCCNC(=N)N)C(=O)c3nccs3
Standard InChI: InChI=1S/C25H33N7O7S2/c1-39-21(34)14-19-24(36)31(11-12-32(19)41(37,38)16-17-6-3-2-4-7-17)15-20(33)30-18(8-5-9-29-25(26)27)22(35)23-28-10-13-40-23/h2-4,6-7,10,13,18-19H,5,8-9,11-12,14-16H2,1H3,(H,30,33)(H4,26,27,29)/t18-,19+/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN2[CH]CN(SCc3ccccc3)CC2

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.

1498#19985
1504#19991
1524#20008
1533#20017
1537#20021
2034#20505
2132#20599
2789#21217
2835#21261
2842#21268
2862#21285
4031#22392

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 241.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 607.705 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.666; 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 · 2119