Molecule card · MolClass #13767

3000139

3000139: 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: 13767
InChIKey: LBCFMAZHNOQERO-UHFFFAOYSA-N
Canonical SMILES: N#Cc1ccc(cc1)C(O)C4C=CC2C(=O)NC(=O)C2N4(Nc3ccccn3)
Standard InChI: InChI=1S/C20H17N5O3/c21-11-12-4-6-13(7-5-12)18(26)15-9-8-14-17(20(28)23-19(14)27)25(15)24-16-3-1-2-10-22-16/h1-10,14-15,17-18,26H,(H,22,24)(H,23,27,28)
Stored Murcko scaffold: n1ccccc1NN2C(C=CC3[CH]N[CH]C23)Cc4ccccc4

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.

3093390#13744
3001076#13746
3093479#13749
3001163#13752
3000128#13753
3000129#13754
3000205#13756
3093746#13768
3001088#13785
3093391#13786
3093474#13789

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 375.381 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.325; 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 · 3000139