Molecule card · MolClass #15905

1981439

1981439: 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: 15905
InChIKey: MPIDSJVLDHWOOR-ZMOGYAJESA-N
Canonical SMILES: O=[N+]([O-])c1cc(ccc1Cl)c5ccc(C=Nc3c(nc2ccccn23)c4ccco4)o5
Standard InChI: InChI=1S/C22H13ClN4O4/c23-16-8-6-14(12-17(16)27(28)29)18-9-7-15(31-18)13-24-22-21(19-4-3-11-30-19)25-20-5-1-2-10-26(20)22/h1-13H/b24-13+
Stored Murcko scaffold: N(=Cc1oc(cc1)-c2ccccc2)c3c(nc4ccccn43)-c5occc5

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.

17401215#31656
17411951#46466

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 432.817 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.614; 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 · 1981439