Molecule card · MolClass #14578

3574104

3574104: 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: 14578
InChIKey: WDHUBUXCGIUKDJ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)c2cnc(o2)c3ccc4ccccc4(n3)
Standard InChI: InChI=1S/C19H14N2O2/c1-22-15-9-6-14(7-10-15)18-12-20-19(23-18)17-11-8-13-4-2-3-5-16(13)21-17/h2-12H,1H3
Stored Murcko scaffold: n1cc(oc1-c2nc3ccccc3cc2)-c4ccccc4

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 48.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 302.327 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.865; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3574104