Structure of molecule 17748

Molecule card · MolClass #17748

1947790

1947790: 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
17748
InChIKey
SBCPJDYYYZZJKX-UHFFFAOYSA-N
Canonical SMILES
CC(=O)n3c1ccccc1c2Nc4ccc(cc4(Cc23))[N+](=O)[O-]
Standard InChI
InChI=1S/C17H11N3O3/c1-10(21)19-15-5-3-2-4-13(15)17-16(19)9-11-8-12(20(22)23)6-7-14(11)18-17/h2-9H,1H3
Stored Murcko scaffold
n1c2ccccc2cc3[nH]c4ccccc4c13

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
78.03 Ų
CDK 2.12 · 2026-08-19
Molecular weight
305.288 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.989
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 · 1947790