Molecule card · MolClass #16667

1988329

1988329: 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: 16667
InChIKey: HSFZMULOZDBSJB-UHFFFAOYSA-N
Canonical SMILES: CN(C(=O)Cn3ncc2COc1ccccc1c23)c4ccccc4
Standard InChI: InChI=1S/C19H17N3O2/c1-21(15-7-3-2-4-8-15)18(23)12-22-19-14(11-20-22)13-24-17-10-6-5-9-16(17)19/h2-11H,12-13H2,1H3
Stored Murcko scaffold: [N]([CH]Cn1ncc2c1-c3ccccc3OC2)c4ccccc4

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.

7965114#33916
14737144#39419

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 47.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 319.358 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.399; 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 · 1988329