Molecule card · MolClass #14340

3187305

3187305: 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: 14340
InChIKey: UTEQLADSIJKWGQ-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C2=CC(CCCO)=CC(C1CC1)N(C)C=C2(C(=O)OC)
Standard InChI: InChI=1S/C18H25NO5/c1-19-11-15(18(22)24-3)14(17(21)23-2)9-12(5-4-8-20)10-16(19)13-6-7-13/h9-11,13,16,20H,4-8H2,1-3H3
Stored Murcko scaffold: C1=CC=CC(NC=C1)C2CC2

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 335.395 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.766; 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 · 3187305