Structure of molecule 30992

Molecule card · MolClass #30992

26667959

26667959: 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
26667959Antifungal Pump Inhibitors · compound_name
853328Mitochondrial Fusion · compound_name
MolClass ID
30992
InChIKey
JSWKVDFMYAQIAI-UHFFFAOYSA-N
Canonical SMILES
CC(C)(C)NC(=O)C5N(c1cccnc1)C(=O)C4C(C(=O)Nc2ccccc2(F))C3(C)(C=CC45(O3))
Standard InChI
InChI=1S/C26H27FN4O4/c1-24(2,3)30-22(33)20-26-12-11-25(4,35-26)18(21(32)29-17-10-6-5-9-16(17)27)19(26)23(34)31(20)15-8-7-13-28-14-15/h5-14,18-20H,1-4H3,(H,29,32)(H,30,33)
Stored Murcko scaffold
n1cccc(c1)N2[CH]C3C([CH]Nc4ccccc4)C5OC3(C=C5)C2

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
100.63 Ų
CDK 2.12 · 2026-08-19
Molecular weight
478.516 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.151
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 · 26667959

  • Mitochondrial Fusion

    Dataset #19 · 853328