Molecule card · MolClass #16707

2018813

2018813: 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: 16707
InChIKey: PQJMXUGTMKHKDU-OWOPXTPDSA-N
Canonical SMILES: C=CC2=CCC1C(=O)C(=CC(=O)C1(C2c3c(O)cccc3(OC))Br)Br
Standard InChI: InChI=1S/C19H16Br2O4/c1-3-10-7-8-11-18(24)12(20)9-15(23)19(11,21)17(10)16-13(22)5-4-6-14(16)25-2/h3-7,9,11,17,22H,1,8H2,2H3/t11-,17+,19+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)C2C=CCC3[CH]C=C[CH]C23

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.

2018775#17577
1989947#17697
1990058#18247

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 63.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 468.136 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.97; 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 · 2018813