Molecule card · MolClass #15675

1954095

1954095: 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: 15675
InChIKey: QCEBRVMVTXSMOA-QXKFTYLJSA-N
Canonical SMILES: CC56(CCC3C(CC1OCC23(CCC(O)CC12Br))C6(CCC5(OC(=O)c4ccccc4)))
Standard InChI: InChI=1S/C26H33BrO4/c1-24-11-10-20-18(13-22-26(27)14-17(28)9-12-25(20,26)15-30-22)19(24)7-8-21(24)31-23(29)16-5-3-2-4-6-16/h2-6,17-22,28H,7-15H2,1H3/t17?,18?,19?,20?,21?,22?,24?,25?,26-/m0/s1
Stored Murcko scaffold: O([CH]c1ccccc1)C2CCC3C2CCC4C3CC5OCC64CCCCC56

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 489.442 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.671; 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 · 1954095