Structure of molecule 16268

Molecule card · MolClass #16268

1977631

1977631: 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
16268
InChIKey
XYFYVSKYSCYJIU-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)C3C5=C(Nc2ncnn23)c6ccccc6(OC5(c4cccc(c4)[N+](=O)[O-]))
Standard InChI
InChI=1S/C25H19N5O4/c1-33-18-11-9-15(10-12-18)23-21-22(28-25-26-14-27-29(23)25)19-7-2-3-8-20(19)34-24(21)16-5-4-6-17(13-16)30(31)32/h2-14,23-24H,1H3,(H,26,27,28)
Stored Murcko scaffold
n1cnn2c1NC=3c4ccccc4OC(c5ccccc5)C3C2c6ccccc6

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
1
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
104.34 Ų
CDK 2.12 · 2026-08-19
Molecular weight
453.45 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.413
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 · 1977631