Molecule card · MolClass #16948

2070349

2070349: 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: 16948
InChIKey: VFJYPDIMWVTPCZ-UHFFFAOYSA-N
Canonical SMILES: Cc2cc(Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F)n(n2)c3ccccc3
Standard InChI: InChI=1S/C17H12F3N3O3/c1-11-9-16(22(21-11)13-5-3-2-4-6-13)26-15-8-7-12(17(18,19)20)10-14(15)23(24)25/h2-10H,1H3
Stored Murcko scaffold: n1ccc(Oc2ccccc2)n1-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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 363.291 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.221; 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 · 2070349