Molecule card · MolClass #17776

1705360

1705360: 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: 17776
InChIKey: DDPDEZPQNUJGKU-UHFFFAOYSA-N
Canonical SMILES: CC4CC(=O)Oc2c4(ccc1OCN(Cc12)c3ccc(F)cc3)
Standard InChI: InChI=1S/C18H14FNO3/c1-11-8-17(21)23-18-14(11)6-7-16-15(18)9-20(10-22-16)13-4-2-12(19)3-5-13/h2-8H,9-10H2,1H3
Stored Murcko scaffold: O1[CH]C=Cc2ccc3OCN(c4ccccc4)Cc3c12

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 311.308 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.054; 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 · 1705360