Molecule card · MolClass #17376

1934221

1934221: 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: 17376
InChIKey: SKSDKBJVBWKTMH-UHFFFAOYSA-N
Canonical SMILES: C(COc1ccc(cc1)Cl)Cn2ccnc2
Standard InChI: InChI=1S/C12H13ClN2O/c13-11-2-4-12(5-3-11)16-9-1-7-15-8-6-14-10-15/h2-6,8,10H,1,7,9H2
Stored Murcko scaffold: n1ccn(c1)CCCOc2ccccc2

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.

7974227#29461
22415183#34802
22415204#49870
7973491#51978

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 27.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 236.698 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.878; 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 · 1934221