Molecule card · MolClass #22910

4570

4570: 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: 22910
InChIKey: JLWMMYZWEHHTFF-UHFFFAOYSA-N
Canonical SMILES: CC(C)CNC(=O)c3ccc(Oc2nc(Oc1cccc(c1)C(=N)N)c(F)c(c2(F))N(C(C)C)C(C)C)c(c3)C(=O)O
Standard InChI: InChI=1S/C30H35F2N5O5/c1-15(2)14-35-27(38)19-10-11-22(21(13-19)30(39)40)42-29-24(32)25(37(16(3)4)17(5)6)23(31)28(36-29)41-20-9-7-8-18(12-20)26(33)34/h7-13,15-17H,14H2,1-6H3,(H3,33,34)(H,35,38)(H,39,40)
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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 150.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 583.627 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.193; 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 · 4570