Molecule card · MolClass #17754

1952235

1952235: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 17754
InChIKey: DWVGIENZXNBVDK-CSKARUKUSA-N
Canonical SMILES: COC(=O)C=Cc1ccc2OC(CC(=O)c2(c1))c3ccccc3
Standard InChI: InChI=1S/C19H14O4/c1-22-19(21)10-8-13-7-9-17-15(11-13)16(20)12-18(23-17)14-5-3-2-4-6-14/h2-12H,1H3/b10-8+
Stored Murcko scaffold: O1c2ccccc2[CH]C=C1c3ccccc3

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.

View all molecules with this 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: 43.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 306.313 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.568; 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 · 1952235