Structure of molecule 13758

Molecule card · MolClass #13758

3093653

3093653: 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
13758
InChIKey
UNYVSBOPWGDFJC-UHFFFAOYSA-N
Canonical SMILES
O=C5NC(=O)C4C5(C=CC(C(O)c2cccc1ccccc12)N4(Nc3ccccn3))
Standard InChI
InChI=1S/C23H20N4O3/c28-21(16-9-5-7-14-6-1-2-8-15(14)16)18-12-11-17-20(23(30)25-22(17)29)27(18)26-19-10-3-4-13-24-19/h1-13,17-18,20-21,28H,(H,24,26)(H,25,29,30)
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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
94.56 Ų
CDK 2.12 · 2026-08-19
Molecular weight
400.431 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.868
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 · 3093653