Molecule card · MolClass #17609

1978639

1978639: 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: 17609
InChIKey: CAAVBJGQPSPUFA-UHFFFAOYSA-N
Canonical SMILES: CC(C)CCCC(C)C2CCC3C4CC=C1CC(CCC1(C)C4(CCC23(C)))OC(=O)OCc5ccccc5
Standard InChI: InChI=1S/C35H52O3/c1-24(2)10-9-11-25(3)30-16-17-31-29-15-14-27-22-28(38-33(36)37-23-26-12-7-6-8-13-26)18-20-34(27,4)32(29)19-21-35(30,31)5/h6-8,12-14,24-25,28-32H,9-11,15-23H2,1-5H3
Stored Murcko scaffold: O([CH]OC1CC2=CCC3C(CCC4CCCC43)C2CC1)Cc5ccccc5

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 35.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 520.787 g/mol; CDK 2.12 · 2026-08-19
XLogP: 12.627; 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 · 1978639