Molecule card · MolClass #21200

2772

2772: 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: 21200
InChIKey: VVFLUHKCTNQCLU-FQEVSTJZSA-N
Canonical SMILES: NC(=N)N1CCC(CC1)CC(=O)CN4CCCCC(NS(=O)(=O)c2ccc3OCCc3(c2))C4(=O)
Standard InChI: InChI=1S/C23H33N5O5S/c24-23(25)27-10-6-16(7-11-27)13-18(29)15-28-9-2-1-3-20(22(28)30)26-34(31,32)19-4-5-21-17(14-19)8-12-33-21/h4-5,14,16,20,26H,1-3,6-13,15H2,(H3,24,25)/t20-/m0/s1
Stored Murcko scaffold: O1c2ccc(SNC3[CH]N(C[CH]CC4CCNCC4)CCCC3)cc2CC1

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 154.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 491.606 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.847; 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 · 2772