Molecule card · MolClass #80411

DP 02004

DP 02004: 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

Imported compound names: DP 02004Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 80411
InChIKey: ZEOAOTRMQPJDQG-BMRADRMJSA-N
Canonical SMILES: ON=C(c1ccc(cc1)Cl)c2cc3ccccc3(o2)
Standard InChI: InChI=1S/C15H10ClNO2/c16-12-7-5-10(6-8-12)15(17-18)14-9-11-3-1-2-4-13(11)19-14/h1-9,18H/b17-15+
Stored Murcko scaffold: o1c([CH]c2ccccc2)cc3ccccc13

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.

49665871#31348
[O-][N+](=O)c1cccc(c1)C(=O)c1oc2c(Br)cc(Br)cc2c1#154773

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 45.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 271.699 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.497; 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.

Yeast Bioactive Library Cross-Kingdom
Dataset #23 · DP 02004