Molecule card · MolClass #18037

1349561

1349561: 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: 18037
InChIKey: XWVVLNASOXHMDH-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(=O)C(=C(O)C1)C(c2cc(ccc2(O))Br)C3C(=O)CC(C)(C)CC3(=O))
Standard InChI: InChI=1S/C23H27BrO5/c1-22(2)8-15(26)20(16(27)9-22)19(13-7-12(24)5-6-14(13)25)21-17(28)10-23(3,4)11-18(21)29/h5-7,19-20,25,28H,8-11H2,1-4H3
Stored Murcko scaffold: c1ccc(cc1)C(C2=CCCC[CH]2)C3[CH]CCC[CH]3

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.

1913255#12445
1296763#12797

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 463.362 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.421; 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 · 1349561