Structure of molecule 28329

Molecule card · MolClass #28329

853288

853288: 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
853288Antifungal Pump Inhibitors · compound_name
MolClass ID
28329
InChIKey
PEZJSTDHNRFYFO-UHFFFAOYSA-N
Canonical SMILES
CN2c1ccccc1C4(C2(=O))(C(C#N)=C(N)C(C#N)(C#N)C3=CCCCC34)
Standard InChI
InChI=1S/C21H17N5O/c1-26-17-9-5-4-8-15(17)21(19(26)27)14-7-3-2-6-13(14)20(11-23,12-24)18(25)16(21)10-22/h4-6,8-9,14H,2-3,7,25H2,1H3
Stored Murcko scaffold
[N]1[CH]C2(C=CCC3=CCCCC32)c4ccccc14

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
117.7 Ų
CDK 2.12 · 2026-08-19
Molecular weight
355.393 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.284
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 · 853288