Molecule card · MolClass #18263

3119592

3119592: 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: 18263
InChIKey: HCAQUVWJPZYAIW-UHFFFAOYSA-N
Canonical SMILES: Cc2ccc3OC(CC(=NCCN1CCOCC1)c3(c2))c4ccccc4
Standard InChI: InChI=1S/C22H24N2O2/c1-17-7-8-21-19(15-17)20(23-9-10-24-11-13-25-14-12-24)16-22(26-21)18-5-3-2-4-6-18/h2-8,15-16H,9-14H2,1H3
Stored Murcko scaffold: N(=C1C=C(Oc2ccccc12)c3ccccc3)CCN4CCOCC4

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 24.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.439 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.32; 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 · 3119592