Structure of molecule 13779

Molecule card · MolClass #13779

3093480

3093480: 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
13779
InChIKey
GGEDTRITYLKKEX-UHFFFAOYSA-N
Canonical SMILES
COc4ccc(C(O)C3C=CC1C(=O)NC(=O)C1N3(Nc2ccccn2))c5ccccc45
Standard InChI
InChI=1S/C24H22N4O4/c1-32-19-12-10-16(14-6-2-3-7-15(14)19)22(29)18-11-9-17-21(24(31)26-23(17)30)28(18)27-20-8-4-5-13-25-20/h2-13,17-18,21-22,29H,1H3,(H,25,27)(H,26,30,31)
Stored Murcko scaffold
n1ccccc1NN2C(C=CC3[CH]N[CH]C23)Cc4cccc5ccccc54

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
103.79 Ų
CDK 2.12 · 2026-08-19
Molecular weight
430.457 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.783
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 · 3093480