Molecule card · MolClass #15566

1909020

1909020: 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: 15566
InChIKey: WONUSPZVDHVGJD-UHFFFAOYSA-N
Canonical SMILES: CN(C)c3nnnn3(c1cccc(c1)OC2NCC(CC2Cl)C(F)(F)F)
Standard InChI: InChI=1S/C15H12ClF3N6O/c1-24(2)14-21-22-23-25(14)10-4-3-5-11(7-10)26-13-12(16)6-9(8-20-13)15(17,18)19/h3-8H,1-2H3
Stored Murcko scaffold: n1ncn(n1)-c2cccc(Oc3ncccc3)c2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 68.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 384.744 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.978; 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 · 1909020