Molecule card · MolClass #21817

3416

3416: 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: 21817
InChIKey: QVNBGKCDPMZYOJ-UHFFFAOYSA-N
Canonical SMILES: CC(C)N(C(C)C)c2c(F)c(nc(Oc1ccc(cc1(C(=O)O))N(C)C)c2(F))Oc3cccc(c3)C(=N)N
Standard InChI: InChI=1S/C27H31F2N5O4/c1-14(2)34(15(3)4)23-21(28)25(37-18-9-7-8-16(12-18)24(30)31)32-26(22(23)29)38-20-11-10-17(33(5)6)13-19(20)27(35)36/h7-15H,1-6H3,(H3,30,31)(H,35,36)
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
677#19187

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 125 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 527.564 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.919; 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 · 3416