Molecule card · MolClass #17120

3123265

3123265: 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: 17120
InChIKey: LJCOINGVJDJAMN-UHFFFAOYSA-N
Canonical SMILES: OC(=O)COCC(=O)Nc1ccc3c(c1)oc2ccccc23
Standard InChI: InChI=1S/C16H13NO5/c18-15(8-21-9-16(19)20)17-10-5-6-12-11-3-1-2-4-13(11)22-14(12)7-10/h1-7H,8-9H2,(H,17,18)(H,19,20)
Stored Murcko scaffold: o1c2ccccc2c3ccccc13

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.

4106-66-5#2452
84761-86-4#2508
132-64-9#3131
25074-67-3#3817
51230-49-0#6592
74992-96-4#7459
20927-95-1#7860
144280-50-2#8138
5408-55-9#8174
86607-81-0#8373
5410-97-9#8803
CCC(C)C(=O)c1c(O)c(C)c2oc3c(C)c(O)c(C(=O)C(C)CC)c(O)c3c2c1O#155961
CC(=O)c1c(O)c(C)c(O)c2c1oc1c(C(C)=O)c(O)c(C)c(O)c12#156295
CC(C)CC(=O)c1c(O)c(C)c(O)c2c1oc1c(C(=O)CC(C)C)c(O)c(C)c(O)c12#156433

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 299.279 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.539; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3123265