Molecule card · MolClass #14816

3118823

3118823: 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: 14816
InChIKey: LZQHEHDPMCDWDW-UHFFFAOYSA-N
Canonical SMILES: Cc5ccccc5(OCc2nnc3c4cnn(Cc1ccccc1)c4(ncn23))
Standard InChI: InChI=1S/C21H18N6O/c1-15-7-5-6-10-18(15)28-13-19-24-25-21-17-11-23-27(20(17)22-14-26(19)21)12-16-8-3-2-4-9-16/h2-11,14H,12-13H2,1H3
Stored Murcko scaffold: n1nc(n2cnc3c(cnn3Cc4ccccc4)c12)COc5ccccc5

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.408 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.599; 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 · 3118823