Structure of molecule 29602

Molecule card · MolClass #29602

4244358

4244358: 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
4244358Antifungal Pump Inhibitors · compound_name
4244358Mitochondrial Fusion · compound_name
MolClass ID
29602
InChIKey
JHNKUIWLRMEDGB-UHFFFAOYSA-N
Canonical SMILES
O=C(NCN2C(=O)C3C1C=CC(C1)C3(C2(=O)))OC4CCCCC4
Standard InChI
InChI=1S/C17H22N2O4/c20-15-13-10-6-7-11(8-10)14(13)16(21)19(15)9-18-17(22)23-12-4-2-1-3-5-12/h6-7,10-14H,1-5,8-9H2,(H,18,22)
Stored Murcko scaffold
O([CH]NCN1[CH]C2C3C=CC(C3)C2[CH]1)C4CCCCC4

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
5
CDK 2.12 · 2026-08-19
Topological polar surface area
75.71 Ų
CDK 2.12 · 2026-08-19
Molecular weight
318.368 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.633
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 · 4244358

  • Mitochondrial Fusion

    Dataset #19 · 4244358