Molecule card · MolClass #18407

3038929

3038929: 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: 18407
InChIKey: VQWDGSAAHAAYOK-UHFFFAOYSA-N
Canonical SMILES: FC(F)(F)C2(N=C1C=CC=CN1C(=N2)c3ccccc3)C(F)(F)F
Standard InChI: InChI=1S/C15H9F6N3/c16-14(17,18)13(15(19,20)21)22-11-8-4-5-9-24(11)12(23-13)10-6-2-1-3-7-10/h1-9H
Stored Murcko scaffold: N1=C2C=CC=CN2C(=NC1)c3ccccc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 27.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 345.243 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.568; 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 · 3038929