Structure of molecule 30511

Molecule card · MolClass #30511

24811467

24811467: 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
24811467Antifungal Pump Inhibitors · compound_name
24811467Mitochondrial Fusion · compound_name
MolClass ID
30511
InChIKey
FZHHHZCHHYPCCU-AQTBWJFISA-N
Canonical SMILES
CC(=O)c1cccc(c1)NC(=O)CON=C2CCCc3nonc23
Standard InChI
InChI=1S/C16H16N4O4/c1-10(21)11-4-2-5-12(8-11)17-15(22)9-23-18-13-6-3-7-14-16(13)20-24-19-14/h2,4-5,8H,3,6-7,9H2,1H3,(H,17,22)/b18-13-
Stored Murcko scaffold
n1onc2c1C(=NOC[CH]Nc3ccccc3)CCC2

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
106.68 Ų
CDK 2.12 · 2026-08-19
Molecular weight
328.323 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.178
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 · 24811467

  • Mitochondrial Fusion

    Dataset #19 · 24811467