Structure of molecule 15752

Molecule card · MolClass #15752

1936191

1936191: 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
15752
InChIKey
KNXMSTFUMDMDMH-CIAFOILYSA-N
Canonical SMILES
Cc4cccc(C=Nc1ccc3c(c1)oc2ccccc23)c4(O)
Standard InChI
InChI=1S/C20H15NO2/c1-13-5-4-6-14(20(13)22)12-21-15-9-10-17-16-7-2-3-8-18(16)23-19(17)11-15/h2-12,22H,1H3/b21-12+
Stored Murcko scaffold
N(=Cc1ccccc1)c2ccc3c(oc4ccccc43)c2

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
45.73 Ų
CDK 2.12 · 2026-08-19
Molecular weight
301.339 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.385
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 · 1936191