Molecule card · MolClass #22259

3891

3891: 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: 22259
InChIKey: FUGPVMTZCGZURV-JRXWSOMVSA-N
Canonical SMILES: Cc1cc(cc(c1)OCc2ccccc2C(F)(F)F)OCCC=NN=C(N)N
Standard InChI: InChI=1S/C19H21F3N4O2/c1-13-9-15(27-8-4-7-25-26-18(23)24)11-16(10-13)28-12-14-5-2-3-6-17(14)19(20,21)22/h2-3,5-7,9-11H,4,8,12H2,1H3,(H4,23,24,26)/b25-7+
Stored Murcko scaffold: O(c1ccccc1)Cc2ccccc2

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.

LOPAC 00909#433
LOPAC 00132#828
LOPAC 01274#1118
Monobenzone#1994
163930-30-1#3783
61439-60-9#6515
3048-12-2#8029
9884593#9522
9798284#9531
3614389#12100
3614392#12101
3614394#12102
103673719#25169
22404295#34897
24793247#49557
22416576#49863
22413754#49899
22408201#50033
22405294#50194
17504094#50718

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.392 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.126; 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 · 3891