Molecule card · MolClass #15089

1266738

1266738: 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: 15089
InChIKey: MPZRSZDKQMRTHX-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)c1ccc(cc1)Nc2cc(C)nc3ncnn23
Standard InChI: InChI=1S/C16H20N6/c1-4-21(5-2)14-8-6-13(7-9-14)20-15-10-12(3)19-16-17-11-18-22(15)16/h6-11,20H,4-5H2,1-3H3
Stored Murcko scaffold: n1cnn2c1nccc2Nc3ccccc3

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.

1987152#14901
ZINC06821551#23579
7968957#28467
7966841#32360
7965398#32964
7968025#47854
4240720#52220

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 296.371 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.495; 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 · 1266738