Structure of molecule 18135

Molecule card · MolClass #18135

1949623

1949623: 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
18135
InChIKey
YEGLYOGRBAADRG-UHFFFAOYSA-N
Canonical SMILES
CC(C)OC(=O)c2c(C)c(C(N)=O)c(NC(=O)c1ccc(c(C)c1)[N+](=O)[O-])s2
Standard InChI
InChI=1S/C18H19N3O6S/c1-8(2)27-18(24)14-10(4)13(15(19)22)17(28-14)20-16(23)11-5-6-12(21(25)26)9(3)7-11/h5-8H,1-4H3,(H2,19,22)(H,20,23)
Stored Murcko scaffold
s1cccc1N[CH]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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
169.87 Ų
CDK 2.12 · 2026-08-19
Molecular weight
405.427 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.794
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 · 1949623