Molecule card · MolClass #16277

2060055

2060055: 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: 16277
InChIKey: ROWFSYNHZPRCKO-RJDQEXAUSA-N
Canonical SMILES: CC(=O)OC3CC6C(C)(C)C(=O)CCC6(C)(C4CCC2(C)(C(OC(=O)C1OC12C34(C))c5ccoc5))
Standard InChI: InChI=1S/C28H36O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h9,12,14,17-18,20-22H,7-8,10-11,13H2,1-6H3/t17?,18?,20-,21+,22?,25-,26+,27+,28?/m1/s1
Stored Murcko scaffold: o1ccc(c1)C2O[CH]C3OC34C2CCC5C6CC[CH]CC6CCC54

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.

CC(=O)OC1CC2C(C)(C)C(=O)CCC2(C)C2CCC3(C)C(c4ccoc4)OC(=O)C4OC43C12C#155470

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 484.582 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.29; 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.

Auto-fluorescence Prediction
Dataset #13 · 2060055