Structure of molecule 27624

Molecule card · MolClass #27624

14743026

14743026: 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
14743026Antifungal Pump Inhibitors · compound_name
14743026Mitochondrial Fusion · compound_name
MolClass ID
27624
InChIKey
HAJGRIJELRSGMX-UHFFFAOYSA-N
Canonical SMILES
CCCC1C(NC(CC1(O)(CC=C))c2ccco2)c3ccco3
Standard InChI
InChI=1S/C19H25NO3/c1-3-7-14-18(17-9-6-12-23-17)20-15(16-8-5-11-22-16)13-19(14,21)10-4-2/h4-6,8-9,11-12,14-15,18,20-21H,2-3,7,10,13H2,1H3
Stored Murcko scaffold
o1cccc1C2NC(c3occc3)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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
58.54 Ų
CDK 2.12 · 2026-08-19
Molecular weight
315.407 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.091
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 · 14743026

  • Mitochondrial Fusion

    Dataset #19 · 14743026