Molecule card · MolClass #14576

3574094

3574094: 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: 14576
InChIKey: IBXNULTUVCYBGL-UHFFFAOYSA-N
Canonical SMILES: CN(C)c1ccc4c(c1)N(C)C2=CC(=N)C=CC2=C4(c3ccc(F)c(c3)Cl)
Standard InChI: InChI=1S/C22H19ClFN3/c1-26(2)15-6-8-17-21(12-15)27(3)20-11-14(25)5-7-16(20)22(17)13-4-9-19(24)18(23)10-13/h4-12,25H,1-3H3
Stored Murcko scaffold: c1ccc(cc1)C=2c3ccccc3Nc4ccccc42

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.

3573931#14550
3574172#14588
3574176#14589
3574253#14601
3574333#14610
3574337#14611
3574474#14631

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: 30.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 379.859 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.742; 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 · 3574094