Molecule card · MolClass #19378

875

875: 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: 19378
InChIKey: GVXHMMYLTXLYHC-UHFFFAOYSA-N
Canonical SMILES: CN5CCc6nc(C(=O)N2CCN(CC2(C(=O)NCC(=O)N1CCOCC1))S(=O)(=O)c3ccc4cc(ccc4(c3))Cl)sc6(C5)
Standard InChI: InChI=1S/C29H33ClN6O6S2/c1-33-7-6-23-25(18-33)43-28(32-23)29(39)36-9-8-35(17-24(36)27(38)31-16-26(37)34-10-12-42-13-11-34)44(40,41)22-5-3-19-14-21(30)4-2-20(19)15-22/h2-5,14-15,24H,6-13,16-18H2,1H3,(H,31,38)
Stored Murcko scaffold: n1c(sc2c1CCNC2)[CH]N3CCN(Sc4ccc5ccccc5c4)CC3[CH]NC[CH]N6CCOCC6

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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 169.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 661.195 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.064; 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 · 875