Molecule card · MolClass #15983

2060239

2060239: 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: 15983
InChIKey: GSXSZOVODRZFCP-YCMONVQKSA-N
Canonical SMILES: CC(=O)OC2CC5C(C)(C)C(=O)CCC5(C)(C3CCC1(C)(C(CC=C1C23(C))C4COC(C(O)C4)C(C)(C)O))
Standard InChI: InChI=1S/C32H50O6/c1-18(33)38-26-16-24-28(2,3)25(35)12-14-31(24,7)23-11-13-30(6)20(9-10-22(30)32(23,26)8)19-15-21(34)27(37-17-19)29(4,5)36/h10,19-21,23-24,26-27,34,36H,9,11-17H2,1-8H3/t19?,20-,21+,23?,24?,26+,27+,30-,31+,32-/m0/s1
Stored Murcko scaffold: O1CCCC(C1)C2CC=C3C2CCC4C3CCC5C[CH]CCC54

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 530.737 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.901; 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 · 2060239