Molecule card · MolClass #17067

2069925

2069925: 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: 17067
InChIKey: JPRCJLLACYKUFT-UHFFFAOYSA-N
Canonical SMILES: Cc3nn(c1ccccc1)c(C)c3(N=Nc2cc(cc(c2)Cl)Cl)
Standard InChI: InChI=1S/C17H14Cl2N4/c1-11-17(21-20-15-9-13(18)8-14(19)10-15)12(2)23(22-11)16-6-4-3-5-7-16/h3-10H,1-2H3
Stored Murcko scaffold: N(=Nc1cnn(c1)-c2ccccc2)c3ccccc3

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.

1913664#12490
1913975#16132
24797006#33969
14746034#39749
22405785#50126
17516563#50274

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 42.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 345.226 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.293; 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 · 2069925