Molecule card · MolClass #14611

3574337

3574337: 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: 14611
InChIKey: MJMOKKAPLMYTIJ-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)C4=C2C=CC(=N)C=C2N(C)c3cc(ccc34)N(C)C
Standard InChI: InChI=1S/C23H23N3O/c1-25(2)17-9-11-20-22(14-17)26(3)21-13-16(24)8-10-19(21)23(20)15-6-5-7-18(12-15)27-4/h5-14,24H,1-4H3
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
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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 39.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 357.449 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.874; 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 · 3574337