Structure of molecule 3488

Molecule card · MolClass #3488

205-99-2

205-99-2: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

4 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
9153HSP90 PPI Inhibition · compound_name
85148660Antifungal Pump Inhibitors · compound_name
MolClass ID
3488
InChIKey
FTOVXSOBNPWTSH-UHFFFAOYSA-N
Canonical SMILES
c1ccc3c(c1)cc5c2ccccc2c4cccc3c45
Standard InChI
InChI=1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H
Stored Murcko scaffold
c1ccc2c(c1)cc3-c4ccccc4-c5cccc2c53

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
0
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
0 Ų
CDK 2.12 · 2026-08-19
Molecular weight
252.31 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.412
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 · 205-99-2

  • Ames Categorization

    Dataset #6 · 205-99-2

  • HSP90 PPI Inhibition

    Dataset #9 · 9153

  • Antifungal Pump Inhibitors

    Dataset #18 · 85148660