Molecule card · MolClass #18269

1910756

1910756: 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: 18269
InChIKey: GFMTXMAIPNJEGQ-UHFFFAOYSA-N
Canonical SMILES: COc3cnc(nc3(Oc1ccc(c2ccccc12)Cl))c4ccccc4
Standard InChI: InChI=1S/C21H15ClN2O2/c1-25-19-13-23-20(14-7-3-2-4-8-14)24-21(19)26-18-12-11-17(22)15-9-5-6-10-16(15)18/h2-13H,1H3
Stored Murcko scaffold: n1ccc(nc1-c2ccccc2)Oc3cccc4ccccc34

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: 0; 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: 44.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.81 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.77; 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 · 1910756