Molecule card · MolClass #16911

3026610

3026610: 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: 16911
InChIKey: QFRYTNRBFJYQRK-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)Cc2c(C)nc3c(c1ccccc1)c(nn3(c2(C)))C(F)(F)F
Standard InChI: InChI=1S/C19H18F3N3O2/c1-4-27-15(26)10-14-11(2)23-18-16(13-8-6-5-7-9-13)17(19(20,21)22)24-25(18)12(14)3/h5-9H,4,10H2,1-3H3
Stored Murcko scaffold: n1cccn2ncc(-c3ccccc3)c12

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.

2061924#16293
49668773#31684
24805960#32745
24812765#33030
14741748#51479
CCN(CC)CCNC1=CC(C)=Nc2n1nc(C)c2c1ccc(Cl)cc1#151731

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 377.361 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.898; 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.

Auto-fluorescence Prediction
Dataset #13 · 3026610