Structure of molecule 16034

Molecule card · MolClass #16034

1578080

1578080: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
24830579Antifungal Pump Inhibitors · compound_name
24830579Mitochondrial Fusion · compound_name
MolClass ID
16034
InChIKey
FDQUJFFWDKRYJR-UHFFFAOYSA-N
Canonical SMILES
CC1CC(CC(C)(C)C1)OCC(O)C[N+]2(C)(CCOCC2)
Standard InChI
InChI=1S/C17H34NO3/c1-14-9-16(11-17(2,3)10-14)21-13-15(19)12-18(4)5-7-20-8-6-18/h14-16,19H,5-13H2,1-4H3/q+1
Stored Murcko scaffold
O1CC[NH+](CC1)CCCOC2CCCCC2

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
5
CDK 2.12 · 2026-08-19
Topological polar surface area
38.69 Ų
CDK 2.12 · 2026-08-19
Molecular weight
300.457 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.06
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.

  • Auto-fluorescence Prediction

    Dataset #13 · 1578080

  • Antifungal Pump Inhibitors

    Dataset #18 · 24830579

  • Mitochondrial Fusion

    Dataset #19 · 24830579