Molecule card · MolClass #5907

90-46-0

90-46-0: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 5907
InChIKey: JFRMYMMIJXLMBB-UHFFFAOYSA-N
Canonical SMILES: OC1c3ccccc3(Oc2ccccc12)
Standard InChI: InChI=1S/C13H10O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8,13-14H
Stored Murcko scaffold: O1c2ccccc2Cc3ccccc13

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.

LOPAC 01167#939
Methantheline bromide#1989
49671463#34375
[BrH-].CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc12)C(C)C#154049
OC(=O)C1c2ccccc2Oc2ccccc12#154741
[BrH-].CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc12#155133

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 198.218 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.245; 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.

Toxicity Benchmark
Dataset #5 · 90-46-0
Ames Categorization
Dataset #6 · 90-46-0