Structure of molecule 3604

Molecule card · MolClass #3604

3022-61-5

3022-61-5: 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
3604
InChIKey
JLVFGQSHNYEUIN-UHFFFAOYSA-N
Canonical SMILES
CC(=O)C1c3cccc(O)c3(C(=O)c2c(O)cccc12)
Standard InChI
InChI=1S/C16H12O4/c1-8(17)13-9-4-2-6-11(18)14(9)16(20)15-10(13)5-3-7-12(15)19/h2-7,13,18-19H,1H3
Stored Murcko scaffold
c1ccc2c(c1)[CH]c3ccccc3C2

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
74.6 Ų
CDK 2.12 · 2026-08-19
Molecular weight
268.265 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.101
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.

  • Toxicity Benchmark

    Dataset #5 · 3022-61-5