Molecule card · MolClass #21282

2859

2859: 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: 21282
InChIKey: VZEFMVBIEFMFSZ-QZTJIDSGSA-N
Canonical SMILES: NC(=N)NCCCC(NCC(=O)NC(=O)C(CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1)C(=O)c2nccs2
Standard InChI: InChI=1S/C24H36N10O5S2/c25-23(26)30-10-4-8-17(20(36)22-29-12-13-40-22)32-14-19(35)33-21(37)18(9-5-11-31-24(27)28)34-41(38,39)15-16-6-2-1-3-7-16/h1-3,6-7,12-13,17-18,32,34H,4-5,8-11,14-15H2,(H4,25,26,30)(H4,27,28,31)(H,33,35,37)/t17-,18-/m1/s1
Stored Murcko scaffold: n1ccsc1[CH]CNC[CH]N[CH]CNSCc2ccccc2

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: 15; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 9; CDK 2.12 · 2026-08-19
Rotatable bonds: 22; CDK 2.12 · 2026-08-19
Topological polar surface area: 294.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 608.74 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.189; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 2859