Molecule card · MolClass #14656

3034473

3034473: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 14656
InChIKey: ZVLFHWJABTYJFT-UHFFFAOYSA-N
Canonical SMILES: Cn4ncc2c4(ncn3nc(Cc1ccccc1)nc23)
Standard InChI: InChI=1S/C14H12N6/c1-19-13-11(8-16-19)14-17-12(18-20(14)9-15-13)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3
Stored Murcko scaffold: n1cc2c(ncn3nc(nc23)Cc4ccccc4)[nH]1

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: 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: 60.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 264.286 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.275; 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 · 3034473