Molecule card · MolClass #12006

3076299

3076299: 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: 12006
InChIKey: NLUGUZJQJYVUHS-OHNBVLBNSA-N
Canonical SMILES: CC=1CCC25(COC(=O)C(O)C(C)CCOC(=O)C=CC=CC(=O)OC4CC(OC2(C=1))C3(CO3)C45(C))
Standard InChI: InChI=1S/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3/b6-4-,7-5-/t17-,18-,19?,20+,23+,25-,26?,27+/m1/s1
Stored Murcko scaffold: O1[CH]C=CC=C[CH]OC2CC3OC4C=CCCC4(CO[CH]CCCC1)C2C53OC5

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: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 502.554 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.393; 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.

BetaCell Transdifferentiation
Dataset #11 · 3076299