Molecule card · MolClass #17053

3119224

3119224: 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: 17053
InChIKey: CTDNYFUVTGMEON-PVKCIBLZSA-N
Canonical SMILES: N=C3C(=Cc1ccc(F)cc1)C(=O)N=C2N3(N=C(C(F)(F)F)S2)
Standard InChI: InChI=1S/C13H6F4N4OS/c14-7-3-1-6(2-4-7)5-8-9(18)21-12(19-10(8)22)23-11(20-21)13(15,16)17/h1-5,18H/b8-5-,18-9?
Stored Murcko scaffold: N=1[CH]C(=Cc2ccccc2)[CH]N3N=CSC13

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: 5; 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: 94.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 342.273 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.182; 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 · 3119224