Molecule card · MolClass #7801

134998-78-0

134998-78-0: 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: 7801
InChIKey: SLWANLQVLHQJPM-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Oc2c5cccc4c1ccccc1c3ccc(c(c2(OC(C)=O))c3c45)[N+](=O)[O-]
Standard InChI: InChI=1S/C24H15NO6/c1-12(26)30-23-18-9-5-8-16-14-6-3-4-7-15(14)17-10-11-19(25(28)29)22(21(17)20(16)18)24(23)31-13(2)27/h3-11H,1-2H3
Stored Murcko scaffold: c1ccc2c(c1)c3cccc4ccc5cccc2c5c43

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 413.38 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.606; 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.

Ames Categorization
Dataset #6 · 134998-78-0