Molecule card · MolClass #33644

24826453

24826453: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 24826453Antifungal Pump Inhibitors · compound_name
MolClass ID: 33644
InChIKey: FTVDISKLEFKHMT-FYWRMAATSA-N
Canonical SMILES: COC(=O)NN=C1CCCc2c(C)cc(C)cc12
Standard InChI: InChI=1S/C14H18N2O2/c1-9-7-10(2)11-5-4-6-13(12(11)8-9)15-16-14(17)18-3/h7-8H,4-6H2,1-3H3,(H,16,17)/b15-13+
Stored Murcko scaffold: c1ccc2c(c1)[CH]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.

(-) -Levobunolol hydrochloride#1383
(+) -Levobunolol hydrochloride#1826
22411769#43520
FM 00217#80415
NC(=S)NN=C1CCCc2ccccc21#150799
Cl.CC(C)(C)NCC(O)COc1cccc2C(=O)CCCc12#155029

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 246.305 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.748; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 24826453