Molecule card · MolClass #16988

1514784

1514784: 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: 16988
InChIKey: MCMDKLXEMKHXAG-UHFFFAOYSA-N
Canonical SMILES: COc1ccccc1n3cnc2cc(ccc23)C(=O)N4CCOCC4
Standard InChI: InChI=1S/C19H19N3O3/c1-24-18-5-3-2-4-17(18)22-13-20-15-12-14(6-7-16(15)22)19(23)21-8-10-25-11-9-21/h2-7,12-13H,8-11H2,1H3
Stored Murcko scaffold: n1cn(-c2ccccc2)c3ccc(cc13)[CH]N4CCOCC4

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: 3; 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: 56.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 337.373 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.523; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1514784