Molecule card · MolClass #15283

1927559

1927559: 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: 15283
InChIKey: FILAOIAXAUOFFZ-CIAFOILYSA-N
Canonical SMILES: CCOC(=O)c4c(C)nc3n(N=Cc1ccccc1[N+](=O)[O-])c2ccccc2n34
Standard InChI: InChI=1S/C20H17N5O4/c1-3-29-19(26)18-13(2)22-20-23(18)16-10-6-7-11-17(16)24(20)21-12-14-8-4-5-9-15(14)25(27)28/h4-12H,3H2,1-2H3/b21-12+
Stored Murcko scaffold: n1ccn2c1n(N=Cc3ccccc3)c4ccccc42

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 391.381 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.136; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1927559