Molecule card · MolClass #4520

63038-82-4

63038-82-4: 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: 4520
InChIKey: QMVDCUCAPJTHNE-UHFFFAOYSA-N
Canonical SMILES: OC3C(O)C5OC5(c4cc2c(ccc1ccccc12)cc34)
Standard InChI: InChI=1S/C18H14O3/c19-15-13-7-10-6-5-9-3-1-2-4-11(9)12(10)8-14(13)17-18(21-17)16(15)20/h1-8,15-20H
Stored Murcko scaffold: O1C2c3cc4c(ccc5ccccc54)cc3CCC12

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 278.303 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.031; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 63038-82-4