Structure of molecule 29055

Molecule card · MolClass #29055

4247916

4247916: 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
4247916Antifungal Pump Inhibitors · compound_name
4247916Mitochondrial Fusion · compound_name
MolClass ID
29055
InChIKey
RIGZUPGSFAYBRP-VCHYOVAHSA-N
Canonical SMILES
OCCCN=CC=1C(=O)CC(CC=1(O))c2cccc(c2)Cl
Standard InChI
InChI=1S/C16H18ClNO3/c17-13-4-1-3-11(7-13)12-8-15(20)14(16(21)9-12)10-18-5-2-6-19/h1,3-4,7,10,12,19-20H,2,5-6,8-9H2/b18-10+
Stored Murcko scaffold
c1ccc(cc1)C2C[CH]C=CC2

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
5
CDK 2.12 · 2026-08-19
Topological polar surface area
69.89 Ų
CDK 2.12 · 2026-08-19
Molecular weight
307.773 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.654
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 · 4247916

  • Mitochondrial Fusion

    Dataset #19 · 4247916