Molecule card · MolClass #14621

3574417

3574417: 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: 14621
InChIKey: LCIDAVXIIGCVNS-UHFFFAOYSA-N
Canonical SMILES: CN(C)c1ccc5c(c1)N(C)C2=CC(=N)C=CC2=C5(c3ccc4OCOc4(c3))
Standard InChI: InChI=1S/C23H21N3O2/c1-25(2)16-6-8-18-20(12-16)26(3)19-11-15(24)5-7-17(19)23(18)14-4-9-21-22(10-14)28-13-27-21/h4-12,24H,13H2,1-3H3
Stored Murcko scaffold: O1c2ccc(cc2OC1)C=3c4ccccc4Nc5ccccc53

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 48.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 371.433 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.448; 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 · 3574417