Molecule card · MolClass #19187

677

677: 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: 19187
InChIKey: CTRBSTPNCDMFJG-UHFFFAOYSA-N
Canonical SMILES: CC(C)C(=O)c1cccc(c1)Oc3nc(Oc2cccc(c2)C(=N)N)c(F)c(C)c3(F)
Standard InChI: InChI=1S/C23H21F2N3O3/c1-12(2)20(29)14-6-4-8-16(10-14)30-22-18(24)13(3)19(25)23(28-22)31-17-9-5-7-15(11-17)21(26)27/h4-12H,1-3H3,(H3,26,27)
Stored Murcko scaffold: n1c(Oc2ccccc2)cccc1Oc3ccccc3

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.

387#18900
413#18926
415#18928
436#18949
442#18955
443#18956
447#18960
448#18961
452#18965
456#18969
472#18985
479#18992
491#19003
500#19012
618#19128
660#19170
663#19173
664#19174
671#19181
678#19188

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 425.429 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.769; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 677