Molecule card · MolClass #14607

3574321

3574321: 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: 14607
InChIKey: VAFBDHARPJKQHT-UHFFFAOYSA-N
Canonical SMILES: CN(C)c1ccc5c(c1)OC2=CC(=N)C=CC2=C5(c3cccc(c3)CN4CCOCC4)
Standard InChI: InChI=1S/C26H27N3O2/c1-28(2)21-7-9-23-25(16-21)31-24-15-20(27)6-8-22(24)26(23)19-5-3-4-18(14-19)17-29-10-12-30-13-11-29/h3-9,14-16,27H,10-13,17H2,1-2H3
Stored Murcko scaffold: O1c2ccccc2C(c3cccc(c3)CN4CCOCC4)=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: 4; 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: 48.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 413.512 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.896; 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 · 3574321