Molecule card · MolClass #16638

1044584

1044584: 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: 16638
InChIKey: NHMXJNVELORMBG-UHFFFAOYSA-N
Canonical SMILES: CC(C)Oc1ccc(nn1)Cl
Standard InChI: InChI=1S/C7H9ClN2O/c1-5(2)11-7-4-3-6(8)9-10-7/h3-5H,1-2H3
Stored Murcko scaffold: n1ncccc1

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.

NOCAS_M36#2658
155164-65-1#4895
155164-63-9#5370
155164-64-0#6837
91626-52-7#6868
123-33-1#7427
2061272#17870
17414030#25675
14728127#25687
7972504#25803
3716843#27556
24808610#27654
845715#27814
842807#29014
24784502#39096
22409814#39907

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 35.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 172.612 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.177; 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 · 1044584