Molecule card · MolClass #11807

3104900

3104900: 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: 11807
InChIKey: IHBISWKFXRKGKM-FRKPEAEDSA-N
Canonical SMILES: CC(=CCCC1C=CC(OC1(O))C2=CC(=O)OC2(O))CCC3=C(C)CCCC3(C)(C)
Standard InChI: InChI=1S/C25H36O5/c1-16(10-12-20-17(2)8-6-14-25(20,3)4)7-5-9-18-11-13-21(29-23(18)27)19-15-22(26)30-24(19)28/h7,11,13,15,18,21,23-24,27-28H,5-6,8-10,12,14H2,1-4H3/b16-7+
Stored Murcko scaffold: O1[CH]C=C(C1)C2OCC(C=C2)CCC=CCCC3=CCCCC3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.551 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.658; 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 · 3104900
Auto-fluorescence Prediction
Dataset #13 · 3104900