Molecule card · MolClass #5906

102421-85-2

102421-85-2: 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: 5906
InChIKey: SMWZRDQNPGKMII-UHFFFAOYSA-N
Canonical SMILES: OC3=C(O)C16(CCCCC6(O1)(c4cc5ccc2ccccc2c5(nc34)))
Standard InChI: InChI=1S/C21H17NO3/c23-18-17-15(20-9-3-4-10-21(20,25-20)19(18)24)11-13-8-7-12-5-1-2-6-14(12)16(13)22-17/h1-2,5-8,11,23-24H,3-4,9-10H2
Stored Murcko scaffold: n1c2C=CC34OC4(c2cc5ccc6ccccc6c15)CCCC3

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: 331.365 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.004; 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 · 102421-85-2