Structure of molecule 18035

Molecule card · MolClass #18035

1922506

1922506: 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
18035
InChIKey
PSGGKKOVZNCJLX-AWQFTUOYSA-N
Canonical SMILES
CC(=O)OCc2c(C)cc(C)c(C=NNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])c2(C)
Standard InChI
InChI=1S/C19H20N4O6/c1-11-7-12(2)17(10-29-14(4)24)13(3)16(11)9-20-21-18-6-5-15(22(25)26)8-19(18)23(27)28/h5-9,21H,10H2,1-4H3/b20-9+
Stored Murcko scaffold
N(=Cc1ccccc1)Nc2ccccc2

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.

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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
8
CDK 2.12 · 2026-08-19
Topological polar surface area
136.97 Ų
CDK 2.12 · 2026-08-19
Molecular weight
400.386 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.774
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Auto-fluorescence Prediction

    Dataset #13 · 1922506