Molecule card · MolClass #14547

3573919

3573919: 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: 14547
InChIKey: JYGQBYAMURCTID-UHFFFAOYSA-N
Canonical SMILES: CN(C)c1ccc5c(c1)OC2=CC(=N)C=CC2=C5(c3ccc(cc3)CN4CCCC4)
Standard InChI: InChI=1S/C26H27N3O/c1-28(2)21-10-12-23-25(16-21)30-24-15-20(27)9-11-22(24)26(23)19-7-5-18(6-8-19)17-29-13-3-4-14-29/h5-12,15-16,27H,3-4,13-14,17H2,1-2H3
Stored Murcko scaffold: O1c2ccccc2C(c3ccc(cc3)CN4CCCC4)=c5ccccc15

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 39.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 397.513 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.802; 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 · 3573919