Molecule card · MolClass #24587

N045-0001

N045-0001: 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

Imported compound names: N045-0001Compound aggregation · compound_name
MolClass ID: 24587
InChIKey: JOYILTYFQWCGDV-JZXDKRBNSA-N
Canonical SMILES: CC(=O)OCC25(CC(OC(=O)CC1CCC1)C(C)=CC5(OC4C(O)C(OC(C)=O)C2(C)C34(CO3)))
Standard InChI: InChI=1S/C25H34O9/c1-13-8-18-24(11-30-14(2)26,10-17(13)33-19(28)9-16-6-5-7-16)23(4)21(32-15(3)27)20(29)22(34-18)25(23)12-31-25/h8,16-18,20-22,29H,5-7,9-12H2,1-4H3/t17?,18?,20-,21-,22?,23-,24-,25+/m1/s1
Stored Murcko scaffold: O([CH]CC1CCC1)C2C=CC3OC4CCC(C3C2)C54OC5

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 478.533 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.921; 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.

Compound aggregation
Dataset #16 · N045-0001