Molecule card · MolClass #9063

98151-91-8

98151-91-8: 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: 9063
InChIKey: DDTKLIBTCCSFGT-OXJNMPFZSA-N
Canonical SMILES: OC1C=Cc2cc3ccc5c4c(ccc(c2(C1(O)))c34)ccc5[N+](=O)[O-]
Standard InChI: InChI=1S/C20H13NO4/c22-16-8-4-12-9-11-2-5-13-15(21(24)25)7-3-10-1-6-14(18(11)17(10)13)19(12)20(16)23/h1-9,16,20,22-23H/t16-,20+/m0/s1
Stored Murcko scaffold: c1cc2ccc3cc4C=CCCc4c5ccc(c1)c2c35

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.

132742-01-9#7954
132929-89-6#8571

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 331.322 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.443; 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 · 98151-91-8