Molecule card · MolClass #16629

1373083

1373083: 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: 16629
InChIKey: JXZPRJSZRFWAMF-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Nc3c1ccccc1n4C(C)Nc2ccccc2c34
Standard InChI: InChI=1S/C18H15N3O/c1-11-19-15-9-5-3-7-13(15)18-17(20-12(2)22)14-8-4-6-10-16(14)21(11)18/h3-10H,1-2H3,(H,20,22)
Stored Murcko scaffold: N1=Cn2c3ccccc3cc2-c4ccccc14

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.

1241597#13140
24828645#27508
COc1ccc2N=C(C)n3c4ccccc4c(NC(C)=O)c3c2c1#151242
CC(=O)Nc1c2ccccc2n2C(C)=Nc3ccc(Cl)cc3c21#151397

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: 29.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 289.332 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.054; 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 · 1373083