Molecule card · MolClass #17818

1985240

1985240: 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: 17818
InChIKey: CWHGNCOAFYTVKF-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)N1CCC2(CC1)(CC(=O)c3cc(O)ccc3(O2))
Standard InChI: InChI=1S/C16H19NO5/c1-2-21-15(20)17-7-5-16(6-8-17)10-13(19)12-9-11(18)3-4-14(12)22-16/h3-4,9,18H,2,5-8,10H2,1H3
Stored Murcko scaffold: [N]1CCC2(Oc3ccccc3[CH]C2)CC1

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 305.326 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.682; 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 · 1985240