Molecule card · MolClass #18265

1908718

1908718: 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: 18265
InChIKey: KUYMSNPHTBMEOQ-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1ccccc1(F))c2c(ccs2)Oc3ccc(F)cc3[N+](=O)[O-]
Standard InChI: InChI=1S/C17H10F2N2O4S/c18-10-5-6-14(13(9-10)21(23)24)25-15-7-8-26-16(15)17(22)20-12-4-2-1-3-11(12)19/h1-9H,(H,20,22)
Stored Murcko scaffold: O(c1ccccc1)c2ccsc2[CH]Nc3ccccc3

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 376.336 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.168; 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 · 1908718