Molecule card · MolClass #16415

1987509

1987509: 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: 16415
InChIKey: COHAQTSAFUNNGL-UHFFFAOYSA-N
Canonical SMILES: CCc4ccccc4(NC(=O)c1cc2cc3ccc(cc3(nc2(o1)))OC)
Standard InChI: InChI=1S/C21H18N2O3/c1-3-13-6-4-5-7-17(13)22-20(24)19-11-15-10-14-8-9-16(25-2)12-18(14)23-21(15)26-19/h4-12H,3H2,1-2H3,(H,22,24)
Stored Murcko scaffold: n1c2oc([CH]Nc3ccccc3)cc2cc4ccccc14

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: 64.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 346.38 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.172; 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 · 1987509