Molecule card · MolClass #3464

35142-06-4

35142-06-4: 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: 3464
InChIKey: LBBQPQFZUZOHTO-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c2cc1OCOc1c3c4cccc(OC)c4(ccc23)
Standard InChI: InChI=1S/C18H14O5/c1-20-14-5-3-4-11-10(14)6-7-12-13(18(19)21-2)8-15-17(16(11)12)23-9-22-15/h3-8H,9H2,1-2H3
Stored Murcko scaffold: O1c2ccc3ccc4ccccc4c3c2OC1

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.

35142-05-3#7134
38965-71-8#7779
1169-60-4#8152
475-80-9#8177
85272411#29748
COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3#155881

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 310.301 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.894; 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 · 35142-06-4
Ames Categorization
Dataset #6 · 35142-06-4