Structure of molecule 28691

Molecule card · MolClass #28691

17385968

17385968: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
17385968Antifungal Pump Inhibitors · compound_name
17385968Mitochondrial Fusion · compound_name
MolClass ID
28691
InChIKey
IESPSMKGNBHIGL-UHFFFAOYSA-N
Canonical SMILES
CCc1ccc(cc1)N3C(=O)Cc2c(N)c(C#N)c(N)nc23
Standard InChI
InChI=1S/C16H15N5O/c1-2-9-3-5-10(6-4-9)21-13(22)7-11-14(18)12(8-17)15(19)20-16(11)21/h3-6H,2,7H2,1H3,(H4,18,19,20)
Stored Murcko scaffold
n1cccc2c1N([CH]C2)c3ccccc3

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
109.03 Ų
CDK 2.12 · 2026-08-19
Molecular weight
293.324 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.685
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 · 17385968

  • Mitochondrial Fusion

    Dataset #19 · 17385968