Molecule card · MolClass #5819

77996-03-3

77996-03-3: 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: 5819
InChIKey: YXQGLAPCZDYVLL-UHFFFAOYSA-N
Canonical SMILES: CN3c5ccccc5(C(=O)c2c(O)cc1OC(Cc1c23)C4(C)(CO4))
Standard InChI: InChI=1S/C19H17NO4/c1-19(9-23-19)15-7-11-14(24-15)8-13(21)16-17(11)20(2)12-6-4-3-5-10(12)18(16)22/h3-6,8,15,21H,7,9H2,1-2H3
Stored Murcko scaffold: O1c2ccc3[CH]c4ccccc4Nc3c2CC1C5OC5

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 323.343 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.895; 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 · 77996-03-3
Ames Categorization
Dataset #6 · 77996-03-3