Structure of molecule 30099

Molecule card · MolClass #30099

14729995

14729995: 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
14729995Antifungal Pump Inhibitors · compound_name
14729995Mitochondrial Fusion · compound_name
MolClass ID
30099
InChIKey
KKLCKTBAJKZYFQ-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)c3onc2ccc(cc23)C4(C)(OCCO4)
Standard InChI
InChI=1S/C18H17NO3/c1-12-3-5-13(6-4-12)17-15-11-14(7-8-16(15)19-22-17)18(2)20-9-10-21-18/h3-8,11H,9-10H2,1-2H3
Stored Murcko scaffold
n1oc(-c2ccccc2)c3cc(ccc13)C4OCCO4

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
44.49 Ų
CDK 2.12 · 2026-08-19
Molecular weight
295.333 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.46
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 · 14729995

  • Mitochondrial Fusion

    Dataset #19 · 14729995