Molecule card · MolClass #19379

876

876: 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: 19379
InChIKey: GHOGBMBGVPIAIJ-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)N4CCCCN(C2CCN(CC2)S(=O)(=O)c3ccccc3)C4(=O)
Standard InChI: InChI=1S/C23H29N5O3S/c24-22(25)18-7-6-8-20(17-18)28-14-5-4-13-27(23(28)29)19-11-15-26(16-12-19)32(30,31)21-9-2-1-3-10-21/h1-3,6-10,17,19H,4-5,11-16H2,(H3,24,25)
Stored Murcko scaffold: S(c1ccccc1)N2CCC(N3[CH]N(c4ccccc4)CCCC3)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.

3783#22158
3786#22161
4766#23094

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 455.575 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.759; 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 · 876