Molecule card · MolClass #14541

3573865

3573865: 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: 14541
InChIKey: JSYWWDRGXQYSCT-UHFFFAOYSA-N
Canonical SMILES: CN(C)c1ccc(cc1)c2ncc(o2)c3ccc(O)cc3
Standard InChI: InChI=1S/C17H16N2O2/c1-19(2)14-7-3-13(4-8-14)17-18-11-16(21-17)12-5-9-15(20)10-6-12/h3-11,20H,1-2H3
Stored Murcko scaffold: n1cc(oc1-c2ccccc2)-c3ccccc3

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.

1916847#12929
1917306#12975
1917309#12976
1920362#13478
3574190#14590

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 49.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 280.322 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.561; 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 · 3573865