Molecule card · MolClass #17391

1235996

1235996: 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: 17391
InChIKey: MMOUNAWXWGSKHX-UHFFFAOYSA-N
Canonical SMILES: COc3cc5c(cc3(NC(=O)c2c(C)onc2(c1ccccc1Cl)))oc4ccccc45
Standard InChI: InChI=1S/C24H17ClN2O4/c1-13-22(23(27-31-13)15-8-3-5-9-17(15)25)24(28)26-18-12-20-16(11-21(18)29-2)14-7-4-6-10-19(14)30-20/h3-12H,1-2H3,(H,26,28)
Stored Murcko scaffold: n1occ([CH]Nc2ccc3c(oc4ccccc43)c2)c1-c5ccccc5

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 432.857 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.993; 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 · 1235996