Structure of molecule 30054

Molecule card · MolClass #30054

857667

857667: 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
857667Antifungal Pump Inhibitors · compound_name
857667Mitochondrial Fusion · compound_name
MolClass ID
30054
InChIKey
YGHSXHZESJGXPL-UHFFFAOYSA-N
Canonical SMILES
CC(C)(C)NC(=O)CN2C=CC(=N)c1ccccc12
Standard InChI
InChI=1S/C15H19N3O/c1-15(2,3)17-14(19)10-18-9-8-12(16)11-6-4-5-7-13(11)18/h4-9,16H,10H2,1-3H3,(H,17,19)
Stored Murcko scaffold
c1ccc2NC=C[CH]c2c1

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
56.19 Ų
CDK 2.12 · 2026-08-19
Molecular weight
257.331 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.971
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 · 857667

  • Mitochondrial Fusion

    Dataset #19 · 857667