Molecule card · MolClass #14944

1915964

1915964: 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: 14944
InChIKey: VMHSZFRHZUBODH-WLRTZDKTSA-N
Canonical SMILES: Cc2nnc(NN=Cc1cc(ccc1(O))Cl)n2(N)
Standard InChI: InChI=1S/C10H11ClN6O/c1-6-14-16-10(17(6)12)15-13-5-7-4-8(11)2-3-9(7)18/h2-5,18H,12H2,1H3,(H,15,16)/b13-5+
Stored Murcko scaffold: n1nc(NN=Cc2ccccc2)[nH]c1

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.

24781002#48185
17409324#48495

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 266.687 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.398; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1915964