Molecule card · MolClass #18477

2065144

2065144: 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: 18477
InChIKey: STMZQOGVDRZKMY-DSQSXIRKSA-N
Canonical SMILES: COc1ccc2OC4C(=CC(=O)C3=CC(CCCCO)C(CCCCO)C(c2(c1))C34)OC
Standard InChI: InChI=1S/C26H34O6/c1-30-17-9-10-22-20(14-17)24-18(8-4-6-12-28)16(7-3-5-11-27)13-19-21(29)15-23(31-2)26(32-22)25(19)24/h9-10,13-16,18,24-28H,3-8,11-12H2,1-2H3/t16?,18-,24-,25-,26?/m1/s1
Stored Murcko scaffold: O1c2ccccc2C3CCC=C4[CH]C=CC1C43

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 442.546 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.103; 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 · 2065144