Molecule card · MolClass #11895

3054122

3054122: 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: 11895
InChIKey: AJTULIWKBMDPCJ-IYGCLJFQSA-N
Canonical SMILES: CC(=O)OC4CC2(C)(C(CC1OC12C5(C)(C(=O)C(O)=C3C(C)(C)C(=O)C=CC3(C)C45))c6ccoc6)
Standard InChI: InChI=1S/C28H32O7/c1-14(29)34-17-12-26(5)16(15-8-10-33-13-15)11-19-28(26,35-19)27(6)21(17)25(4)9-7-18(30)24(2,3)22(25)20(31)23(27)32/h7-10,13,16-17,19,21,31H,11-12H2,1-6H3/t16-,17+,19+,21?,25+,26-,27-,28+/m0/s1
Stored Murcko scaffold: o1ccc(c1)C2CC3OC34C5[CH]C=C6C[CH]C=CC6C5CCC24

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.

CEDRELONE#2160
2060031#11898
CC(=O)OC1CC2(C)C(CC3OC32C2(C)C1C1(C)C=CC(=O)C(C)(C)C1=C(O)C2=O)c1cocc1#151900
CC1(C)C(=O)C=CC2(C)C1=C(O)C(=O)C1(C)C2CCC2(C)C(c3ccoc3)CC3OC321#155465

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 480.551 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.502; 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 · 3054122
Auto-fluorescence Prediction
Dataset #13 · 3054122