Molecule card · MolClass #18363

3034956

3034956: 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: 18363
InChIKey: LBGBIJDASAQLFD-UHFFFAOYSA-N
Canonical SMILES: CC(C)CN(CC(C)C)C(=O)c3noc2c3(COc1ccc(C)cc12)
Standard InChI: InChI=1S/C20H26N2O3/c1-12(2)9-22(10-13(3)4)20(23)18-16-11-24-17-7-6-14(5)8-15(17)19(16)25-21-18/h6-8,12-13H,9-11H2,1-5H3
Stored Murcko scaffold: n1oc2-c3ccccc3OCc2c1

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 342.433 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.25; 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 · 3034956