Molecule card · MolClass #16488

1910111

1910111: 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: 16488
InChIKey: NIEKLPZTGQHGEL-UHFFFAOYSA-N
Canonical SMILES: Cn3c4ccccc4(c2cc(C(=O)NNC(=O)c1c(F)cccc1(F))sc23)
Standard InChI: InChI=1S/C19H13F2N3O2S/c1-24-14-8-3-2-5-10(14)11-9-15(27-19(11)24)17(25)22-23-18(26)16-12(20)6-4-7-13(16)21/h2-9H,1H3,(H,22,25)(H,23,26)
Stored Murcko scaffold: s1c([CH]NN[CH]c2ccccc2)cc3c1[nH]c4ccccc43

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 385.389 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.555; 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 · 1910111