Molecule card · MolClass #18020

1514114

1514114: 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: 18020
InChIKey: UJCQUMSZPQQONX-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(=O)C=C(C1)Nc2ccc3OCCOc3(c2))
Standard InChI: InChI=1S/C16H19NO3/c1-16(2)9-12(7-13(18)10-16)17-11-3-4-14-15(8-11)20-6-5-19-14/h3-4,7-8,17H,5-6,9-10H2,1-2H3
Stored Murcko scaffold: O1c2ccc(cc2OCC1)NC3=C[CH]CCC3

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 47.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 273.328 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.533; 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 · 1514114