Molecule card · MolClass #16899

1875879

1875879: 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: 16899
InChIKey: KHTHYKITZXPBFU-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c2c1Cc5ccccc5(Cn1c3C(=O)c4ccccc4(C(=O)c23))
Standard InChI: InChI=1S/C22H13NO4/c1-27-22(26)17-16-10-12-6-2-3-7-13(12)11-23(16)19-18(17)20(24)14-8-4-5-9-15(14)21(19)25/h2-11H,1H3
Stored Murcko scaffold: c1ccc2cc3c(cc2c1)cc4C=c5ccccc5=Cn43

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 355.344 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.086; 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 · 1875879