Structure of molecule 18463

Molecule card · MolClass #18463

1979600

1979600: 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
18463
InChIKey
GJCUSBWLHABMDV-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(c(c1)[N+](=O)[O-])N5C(=O)C6C3c2ccccc2C(C)(c4ccccc34)C6(C5(=O))
Standard InChI
InChI=1S/C26H20N2O4/c1-14-11-12-19(20(13-14)28(31)32)27-24(29)22-21-15-7-3-5-9-17(15)26(2,23(22)25(27)30)18-10-6-4-8-16(18)21/h3-13,21-23H,1-2H3
Stored Murcko scaffold
c1ccc(cc1)N2[CH]C3C([CH]2)C4c5ccccc5C3c6ccccc64

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.

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
2
CDK 2.12 · 2026-08-19
Topological polar surface area
80.52 Ų
CDK 2.12 · 2026-08-19
Molecular weight
424.449 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.133
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 · 1979600