Molecule card · MolClass #15661

3026802

3026802: 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: 15661
InChIKey: TVNKTJUVTZVCTP-UHFFFAOYSA-N
Canonical SMILES: CC=1C=CN2C(=O)NC(N=C2(C=1))(C(F)(F)F)C(F)(F)F
Standard InChI: InChI=1S/C10H7F6N3O/c1-5-2-3-19-6(4-5)17-8(9(11,12)13,10(14,15)16)18-7(19)20/h2-4H,1H3,(H,18,20)
Stored Murcko scaffold: N1=C2C=CC=CN2[CH]NC1

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 44.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 299.173 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.706; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3026802