Structure of molecule 28591

Molecule card · MolClass #28591

56322581

56322581: 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

Imported compound names
56322581Antifungal Pump Inhibitors · compound_name
MolClass ID
28591
InChIKey
YFAZSBGLEXVWJM-NBBOBHDQSA-N
Canonical SMILES
CC(C)(C)N1CC23(C=CC(CC2(C1(=O)))O3)
Standard InChI
InChI=1S/C12H17NO2/c1-11(2,3)13-7-12-5-4-8(15-12)6-9(12)10(13)14/h4-5,8-9H,6-7H2,1-3H3/t8?,9-,12?/m1/s1
Stored Murcko scaffold
[N]1[CH]C2CC3OC2(C=C3)C1

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
29.54 Ų
CDK 2.12 · 2026-08-19
Molecular weight
207.269 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.883
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.

  • Antifungal Pump Inhibitors

    Dataset #18 · 56322581