Structure of molecule 2605

Molecule card · MolClass #2605

13684-63-4

13684-63-4: 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

MolClass ID
2605
InChIKey
IDOWTHOLJBTAFI-UHFFFAOYSA-N
Canonical SMILES
COC(=O)Nc1cccc(c1)OC(=O)Nc2cccc(C)c2
Standard InChI
InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)
Stored Murcko scaffold
O([CH]Nc1ccccc1)c2ccccc2

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.

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
7
CDK 2.12 · 2026-08-19
Topological polar surface area
76.66 Ų
CDK 2.12 · 2026-08-19
Molecular weight
300.31 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.875
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.

  • Toxicity Benchmark

    Dataset #5 · 13684-63-4

  • Ames Categorization

    Dataset #6 · 13684-63-4