Molecule card · MolClass #17496

1410875

1410875: 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: 17496
InChIKey: ZPPBZABRRVSGCJ-UHFFFAOYSA-N
Canonical SMILES: CCC(=O)Nc1nc(nc2c3ccccc3(OC(=O)c12))c4ccc(c(c4)Cl)Cl
Standard InChI: InChI=1S/C20H13Cl2N3O3/c1-2-15(26)23-19-16-17(11-5-3-4-6-14(11)28-20(16)27)24-18(25-19)10-7-8-12(21)13(22)9-10/h3-9H,2H2,1H3,(H,23,24,25,26)
Stored Murcko scaffold: n1cc2[CH]Oc3ccccc3-c2nc1-c4ccccc4

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 414.242 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.746; 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 · 1410875