Molecule card · MolClass #14546

3573915

3573915: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 14546
InChIKey: GRWRPBNUIIZFCQ-UHFFFAOYSA-N
Canonical SMILES: CN(C)c1ccc6c(c1)OC2=CC(=N)C=CC2=C6(c3ccc(cc3)CN4CCC5(CC4)(OCCO5))
Standard InChI: InChI=1S/C29H31N3O3/c1-31(2)23-8-10-25-27(18-23)35-26-17-22(30)7-9-24(26)28(25)21-5-3-20(4-6-21)19-32-13-11-29(12-14-32)33-15-16-34-29/h3-10,17-18,30H,11-16,19H2,1-2H3
Stored Murcko scaffold: O1c2ccccc2C(c3ccc(cc3)CN4CCC5(OCCO5)CC4)=c6ccccc16

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.

3574147#14582

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 58.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 469.576 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.38; 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 · 3573915