Structure of molecule 28634

Molecule card · MolClass #28634

7976011

7976011: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
7976011Antifungal Pump Inhibitors · compound_name
MolClass ID
28634
InChIKey
QOQPAIPXBOVQGH-UHFFFAOYSA-N
Canonical SMILES
CC(C)C15(CN4CC(CN(C1)C34(C(=O)Nc2ccccc23))(C(C)C)C5(=O))
Standard InChI
InChI=1S/C21H27N3O2/c1-13(2)19-9-23-11-20(14(3)4,17(19)25)12-24(10-19)21(23)15-7-5-6-8-16(15)22-18(21)26/h5-8,13-14H,9-12H2,1-4H3,(H,22,26)
Stored Murcko scaffold
c1ccc2c(c1)N[CH]C23N4CC5[CH]C(C4)CN3C5

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
52.65 Ų
CDK 2.12 · 2026-08-19
Molecular weight
353.459 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.736
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 · 7976011