Molecule card · MolClass #15906

1981479

1981479: 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: 15906
InChIKey: LZCYKNRPXUDPRJ-ZASBYKKMSA-N
Canonical SMILES: N#CC2=C(N)Oc1c(ccc(O)c1C2c3ccccc3[N+](=O)[O-])C=Nc4ccccc4
Standard InChI: InChI=1S/C23H16N4O4/c24-12-17-20(16-8-4-5-9-18(16)27(29)30)21-19(28)11-10-14(22(21)31-23(17)25)13-26-15-6-2-1-3-7-15/h1-11,13,20,28H,25H2/b26-13-/t20-/m0/s1
Stored Murcko scaffold: N(=Cc1cccc2c1OC=CC2c3ccccc3)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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 134.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 412.398 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.797; 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 · 1981479