Molecule card · MolClass #18023

1526229

1526229: 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: 18023
InChIKey: OBODXNFPUOPWFD-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1(C))N2C(=O)c3ccc(cc3(C2(=O)))C4Nc5ccccc5(C(=O)O4)
Standard InChI: InChI=1S/C24H16N2O4/c1-13-6-5-9-20(14(13)2)26-22(27)16-11-10-15(12-18(16)23(26)28)21-25-19-8-4-3-7-17(19)24(29)30-21/h3-12H,1-2H3
Stored Murcko scaffold: N1=C(O[CH]c2ccccc12)c3ccc4cn(cc4c3)-c5ccccc5

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 54.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.396 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.975; 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 · 1526229