Molecule card · MolClass #14458

3071522

3071522: 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: 14458
InChIKey: AOLGDVPLJHZZOI-PDJHDMMNSA-N
Canonical SMILES: O=C3OCC(c1ccccc1)N4CC(C=Cc2ccccc2)=CC34
Standard InChI: InChI=1S/C21H19NO2/c23-21-19-13-17(12-11-16-7-3-1-4-8-16)14-22(19)20(15-24-21)18-9-5-2-6-10-18/h1-13,19-20H,14-15H2/b12-11+/t19?,20-/m0/s1
Stored Murcko scaffold: O1[CH]C2C=C(C=Cc3ccccc3)CN2C(c4ccccc4)C1

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 317.382 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.672; 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 · 3071522