Molecule card · MolClass #25691

49648145

49648145: 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: 49648145Antifungal Pump Inhibitors · compound_name
MolClass ID: 25691
InChIKey: LCYPYTJALPJIBU-MSWFWXJHSA-N
Canonical SMILES: CCCC[N+]46(C(O)C(CC)C2CC6(C5N(C)c1ccccc1C35(CC4(C2C3(O)))))
Standard InChI: InChI=1S/C24H35N2O2/c1-4-6-11-26-18-12-15(14(5-2)23(26)28)20-19(26)13-24(22(20)27)16-9-7-8-10-17(16)25(3)21(18)24/h7-10,14-15,18-23,27-28H,4-6,11-13H2,1-3H3/q+1/t14-,15-,18?,19-,20?,21-,22-,23+,24+,26?/m0/s1
Stored Murcko scaffold: c1ccc2c(c1)NC3C4CC5CC[NH+]4C6CC23CC56

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 383.548 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.325; 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 · 49648145