Molecule card · MolClass #3027

151910-75-7

151910-75-7: 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: 3027
InChIKey: YQINXCSNGCDFCQ-UHFFFAOYSA-N
Canonical SMILES: OC5C=Cc2c(ccc1cc3c4ccccc4(C(O)C(O)c3(cc12)))C5(O)
Standard InChI: InChI=1S/C22H18O4/c23-19-8-7-13-15(20(19)24)6-5-11-9-17-12-3-1-2-4-14(12)21(25)22(26)18(17)10-16(11)13/h1-10,19-26H
Stored Murcko scaffold: c1ccc2c(c1)-c3cc4ccc5c(C=CCC5)c4cc3CC2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 346.377 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.436; 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 · 151910-75-7