Molecule card · MolClass #21854

3454

3454: 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: 21854
InChIKey: VXKCYOLSCMFIDJ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)c2cccc(c2)S(=O)(=O)NC(Cc3cccc(c3)C(=N)N)C(=O)N4CCC(CCN)CC4
Standard InChI: InChI=1S/C30H37N5O4S/c1-39-26-10-8-23(9-11-26)24-5-3-7-27(20-24)40(37,38)34-28(19-22-4-2-6-25(18-22)29(32)33)30(36)35-16-13-21(12-15-31)14-17-35/h2-11,18,20-21,28,34H,12-17,19,31H2,1H3,(H3,32,33)
Stored Murcko scaffold: S(NC([CH]N1CCCCC1)Cc2ccccc2)c3cccc(c3)-c4ccccc4

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.

3435#21836
3440#21840
3441#21841
3457#21856
3532#21931
3533#21932
4403#22751
4744#23075
5060#23376

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 159.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 563.713 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.941; 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 · 3454