Molecule card · MolClass #17520

3173346

3173346: 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: 17520
InChIKey: BBMULGJBVDDDNI-YFGMYPSKSA-N
Canonical SMILES: CCC(C(=O)C(C)C(O)C(C)CCc1ccc(C)c(O)c1(C(=O)O))C2OC(CC)(CC2(C))C3CCC(O)(CC)C(C)O3
Standard InChI: InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22?,23+,25+,26?,28+,31?,33-,34?/m1/s1
Stored Murcko scaffold: O1CCCCC1C2OC(C[CH]CCCCCc3ccccc3)CC2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 590.789 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.707; 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 · 3173346