Molecule card · MolClass #24995

K783-3556

K783-3556: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: K783-3556Compound aggregation · compound_name
103397843Liver Toxcicity · compound_name
MolClass ID: 24995
InChIKey: YTRMTPPVNRALON-UHFFFAOYSA-N
Canonical SMILES: OC(=O)c2cc(nc1ccccc12)c3ccccc3
Standard InChI: InChI=1S/C16H11NO2/c18-16(19)13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,(H,18,19)
Stored Murcko scaffold: n1c2ccccc2ccc1-c3ccccc3

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.

107027-12-3#6917
16219029#9401
1721516#12441
3630-0410#24914
49714036#30969
22403041#34919
22413217#49936
17407079#51139
OC(=O)c1cc(nc2c(=O)cc(O)c(=O)c12)c1ccccc1#150903
CN(C)c1ccc(cc1)c1ccc2ccccc2n1#151127
CCOC(=O)c1ccc2nc(cc(O)c2c1)c1ccccc1#154783

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 249.265 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.769; 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.

Compound aggregation
Dataset #16 · K783-3556
Liver Toxcicity
Dataset #17 · 103397843