Molecule card · MolClass #7202

NOCAS_M305

NOCAS_M305: 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: 7202
InChIKey: LWYJUZBXGAFFLP-UHFFFAOYSA-N
Canonical SMILES: COC3CC(C)(O)Cc2cc4C(=O)c5c6OC1OC(C)(C(O)C(C1(O))N(C)C)c6(cc(O)c5(C(=O)c4(c(O)c23)))
Standard InChI: InChI=1S/C28H31NO10/c1-27(36)8-10-6-11-16(21(32)15(10)14(9-27)37-5)22(33)17-13(30)7-12-24(18(17)20(11)31)38-26-23(34)19(29(3)4)25(35)28(12,2)39-26/h6-7,14,19,23,25-26,30,32,34-36H,8-9H2,1-5H3
Stored Murcko scaffold: O1c2c3cc4cc5c(cc4cc3ccc2C6OC1CCC6)CCCC5

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 166.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 541.548 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.192; 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 · NOCAS_M305
Ames Categorization
Dataset #6 · 71628-96-1