Molecule card · MolClass #18510

1955199

1955199: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 18510
InChIKey: XKSDSSOPPFQQDQ-HBOLEYNMSA-N
Canonical SMILES: C=CCOc1ccc2OC4(OCC=C)(C(CC(=NOC(C)(C)C)C3=CC(CCCCO)C(CCCCO)C(c2(c1))C34)SC5CCCC5)
Standard InChI: InChI=1S/C39H57NO6S/c1-6-22-43-28-18-19-34-32(25-28)36-30(17-11-13-21-42)27(14-10-12-20-41)24-31-33(40-46-38(3,4)5)26-35(47-29-15-8-9-16-29)39(45-34,37(31)36)44-23-7-2/h6-7,18-19,24-25,27,29-30,35-37,41-42H,1-2,8-17,20-23,26H2,3-5H3/b40-33+/t27-,30+,35-,36+,37+,39+/m0/s1
Stored Murcko scaffold: O1c2ccccc2C3CCC=C4[CH]CC(SC5CCCC5)C1C43

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 667.941 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.973; 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 · 1955199