Molecule card · MolClass #14989

3118961

3118961: 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: 14989
InChIKey: YDZLZJCFNZGPJR-WOJGMQOQSA-N
Canonical SMILES: CCc1ccc(cc1)C=Nn2c(C)nnc2n3nc(C)cc3(C)
Standard InChI: InChI=1S/C17H20N6/c1-5-15-6-8-16(9-7-15)11-18-23-14(4)19-20-17(23)22-13(3)10-12(2)21-22/h6-11H,5H2,1-4H3/b18-11+
Stored Murcko scaffold: n1nc(n(N=Cc2ccccc2)c1)-n3nccc3

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.

26670832#27819
14741553#31961

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 308.382 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.316; 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 · 3118961