Molecule card · MolClass #16458

1248

1248: 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: 16458
InChIKey: VSHNBNRUBKFQCR-HVYAKZLKSA-N
Canonical SMILES: CC23(CCC1c4ccc(cc4(CCC1C3(CCC2(=O))))OC(=O)CCC(=O)O)
Standard InChI: InChI=1S/C22H26O5/c1-22-11-10-16-15-5-3-14(27-21(26)9-8-20(24)25)12-13(15)2-4-17(16)18(22)6-7-19(22)23/h3,5,12,16-18H,2,4,6-11H2,1H3,(H,24,25)/t16?,17?,18?,22-/m0/s1
Stored Murcko scaffold: c1ccc2c(c1)CCC3C2CCC4[CH]CCC43

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.

LOPAC 00901#460
Estropipate#1883
Estrone#1928
49669086#25993
24786942#38656
4252010#41555
CC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C(=O)CCC12#155853
CC12CCC3C(CCc4cc(OC(=O)CCC(O)=O)ccc34)C1CCC2=O#156420

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.44 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.753; 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 · 1248