Structure of molecule 16699

Molecule card · MolClass #16699

1917371

1917371: 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
16699
InChIKey
SUKYZDRQGNFEGQ-RJMXLKIRSA-N
Canonical SMILES
Cc2ccc(OCC(=O)NN=CC=Cc1ccco1)c(c2)[N+](=O)[O-]
Standard InChI
InChI=1S/C16H15N3O5/c1-12-6-7-15(14(10-12)19(21)22)24-11-16(20)18-17-8-2-4-13-5-3-9-23-13/h2-10H,11H2,1H3,(H,18,20)/b4-2+,17-8+
Stored Murcko scaffold
N(=CC=Cc1occc1)N[CH]COc2ccccc2

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
106.97 Ų
CDK 2.12 · 2026-08-19
Molecular weight
329.308 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.301
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 · 1917371