Molecule card · MolClass #29424

17407935

17407935: 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: 17407935Antifungal Pump Inhibitors · compound_name
MolClass ID: 29424
InChIKey: OBNRQIQGIHDAKK-UHFFFAOYSA-N
Canonical SMILES: CC1CN(CC(C)O1)C(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl
Standard InChI: InChI=1S/C13H23Cl3N2O2/c1-8-6-18(7-9(2)20-8)10(13(14,15)16)17-11(19)12(3,4)5/h8-10H,6-7H2,1-5H3,(H,17,19)
Stored Murcko scaffold: O1CCNCC1

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.

Moroxidine hydrochloride#1564
59-89-2#2441
67587-52-4#3056
109-02-4#3147
597-25-1#4249
100-74-3#4818
1456-28-6#4938
24602-86-6#5883
NOCAS_M285#5946
110-91-8#6543
2069299#17686
7976933#31581
87346044#32958
7975522#37063
856910#43805
24809103#44469
864137#46373
Cl.NC(=N)NC(=N)N1CCOCC1#155302

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 345.693 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.84; 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 · 17407935