Molecule card · MolClass #18017

2067780

2067780: 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: 18017
InChIKey: FUAYEDDOAXHBOY-UHFFFAOYSA-N
Canonical SMILES: C=CCn3c(COc1ccccc1)nc2ccccc23
Standard InChI: InChI=1S/C17H16N2O/c1-2-12-19-16-11-7-6-10-15(16)18-17(19)13-20-14-8-4-3-5-9-14/h2-11H,1,12-13H2
Stored Murcko scaffold: n1c2ccccc2[nH]c1COc3ccccc3

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: 27.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 264.322 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.652; 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 · 2067780