Structure of molecule 17542

Molecule card · MolClass #17542

1917936

1917936: 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
17542
InChIKey
CEGASBJTFHLIEE-UHFFFAOYSA-N
Canonical SMILES
Cc3ccc(OCC(=O)NN=C2C(=O)Nc1ccc(cc12)[N+](=O)[O-])c(C)c3
Standard InChI
InChI=1S/C18H16N4O5/c1-10-3-6-15(11(2)7-10)27-9-16(23)20-21-17-13-8-12(22(25)26)4-5-14(13)19-18(17)24/h3-8H,9H2,1-2H3,(H,20,23)(H,19,21,24)
Stored Murcko scaffold
N(N[CH]COc1ccccc1)=C2[CH]Nc3ccccc23

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
122.93 Ų
CDK 2.12 · 2026-08-19
Molecular weight
368.344 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.993
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 · 1917936