Structure of molecule 18420

Molecule card · MolClass #18420

1951421

1951421: 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
18420
InChIKey
YUORQZNVVXGLHT-UHFFFAOYSA-N
Canonical SMILES
CC(C)OC(=O)C2=C(C)N=C(NC2(c1cccc(c1)[N+](=O)[O-]))SC
Standard InChI
InChI=1S/C16H19N3O4S/c1-9(2)23-15(20)13-10(3)17-16(24-4)18-14(13)11-6-5-7-12(8-11)19(21)22/h5-9,14H,1-4H3,(H,17,18)
Stored Murcko scaffold
N=1C=CC(NC1)c2ccccc2

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
119.13 Ų
CDK 2.12 · 2026-08-19
Molecular weight
349.406 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.387
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 · 1951421