Molecule card · MolClass #14631

3574474

3574474: 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: 14631
InChIKey: NBYLWGHRENOJDK-UHFFFAOYSA-N
Canonical SMILES: CN(C)c3ccc4C(c1cccc(c1)Cl)=C2C=CC(=N)C=C2N(C)c4(c3)
Standard InChI: InChI=1S/C22H20ClN3/c1-25(2)17-8-10-19-21(13-17)26(3)20-12-16(24)7-9-18(20)22(19)14-5-4-6-15(23)11-14/h4-13,24H,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
3574094#14576
3574172#14588
3574176#14589
3574253#14601
3574333#14610
3574337#14611

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: 361.868 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.581; 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 · 3574474