Structure of molecule 9976

Molecule card · MolClass #9976

3245833

3245833: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
3245833HSP90 PPI Inhibition · compound_name
4252258Antifungal Pump Inhibitors · compound_name
MolClass ID
9976
InChIKey
JVSIISSSRUZUSU-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)CN3C(=O)C=C(c1ccccc1(OC))C=2CCCCC=23
Standard InChI
InChI=1S/C20H23NO4/c1-3-25-20(23)13-21-17-10-6-4-8-14(17)16(12-19(21)22)15-9-5-7-11-18(15)24-2/h5,7,9,11-12H,3-4,6,8,10,13H2,1-2H3
Stored Murcko scaffold
n1ccc(-c2ccccc2)c3c1CCCC3

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
55.84 Ų
CDK 2.12 · 2026-08-19
Molecular weight
341.402 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.722
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.

  • HSP90 PPI Inhibition

    Dataset #9 · 3245833

  • Auto-fluorescence Prediction

    Dataset #13 · 3036088

  • Antifungal Pump Inhibitors

    Dataset #18 · 4252258