Molecule card · MolClass #13777

1952445

1952445: 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: 13777
InChIKey: FRDQECZPADEPPA-UHFFFAOYSA-N
Canonical SMILES: O=C(NCc1ccc(cc1)C(=O)Nc2ccc(cc2)c3nc4cc(ccc4(o3))Cl)OCc5ccccc5
Standard InChI: InChI=1S/C29H22ClN3O4/c30-23-12-15-26-25(16-23)33-28(37-26)22-10-13-24(14-11-22)32-27(34)21-8-6-19(7-9-21)17-31-29(35)36-18-20-4-2-1-3-5-20/h1-16H,17-18H2,(H,31,35)(H,32,34)
Stored Murcko scaffold: n1c(oc2ccccc12)-c3ccc(cc3)N[CH]c4ccc(cc4)CN[CH]OCc5ccccc5

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 511.957 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.032; 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 · 1952445