Molecule card · MolClass #16647

1981046

1981046: 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: 16647
InChIKey: BJVVVJKLCSRCEH-CIAFOILYSA-N
Canonical SMILES: CC4CC(=O)Oc3c4(ccc2oc(C(C)=NO)c(c1ccccc1)c23)
Standard InChI: InChI=1S/C20H15NO4/c1-11-10-16(22)25-20-14(11)8-9-15-18(20)17(13-6-4-3-5-7-13)19(24-15)12(2)21-23/h3-10,23H,1-2H3/b21-12+
Stored Murcko scaffold: O1[CH]C=Cc2ccc3occ(-c4ccccc4)c3c12

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: 1; 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: 62.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 333.338 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.723; 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 · 1981046