Molecule card · MolClass #16145

3123273

3123273: 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: 16145
InChIKey: OWUBEIIJLMVWME-UHFFFAOYSA-N
Canonical SMILES: CN1CCC(=CC1)c3noc(CCC(=O)Nc2ccc(F)cc2(F))n3
Standard InChI: InChI=1S/C17H18F2N4O2/c1-23-8-6-11(7-9-23)17-21-16(25-22-17)5-4-15(24)20-14-3-2-12(18)10-13(14)19/h2-3,6,10H,4-5,7-9H2,1H3,(H,20,24)
Stored Murcko scaffold: n1oc(nc1C2=CCNCC2)CC[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: 3; 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: 71.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.348 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.367; 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 · 3123273