Molecule card · MolClass #6613

125276-71-3

125276-71-3: 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: 6613
InChIKey: XPMBTWVVTCOLCP-UHFFFAOYSA-N
Canonical SMILES: OC6C(O)C1OC1c5c6(ccc4nc3c(ccc2ccccc23)cc45)
Standard InChI: InChI=1S/C21H15NO3/c23-18-13-7-8-15-14(16(13)20-21(25-20)19(18)24)9-11-6-5-10-3-1-2-4-12(10)17(11)22-15/h1-9,18-21,23-24H
Stored Murcko scaffold: n1c2ccc3c(c2cc4ccc5ccccc5c14)C6OC6CC3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 329.349 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.223; 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 · 125276-71-3