Molecule card · MolClass #27244

14735005

14735005: 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: 14735005Antifungal Pump Inhibitors · compound_name
MolClass ID: 27244
InChIKey: NBTMZDDDPDCYMZ-UHFFFAOYSA-P
Canonical SMILES: COc2ccc(cc2(NC(=O)CC[N+]1CC[N+](C)CC1))Cl
Standard InChI: InChI=1S/C15H22ClN3O2/c1-18-7-9-19(10-8-18)6-5-15(20)17-13-11-12(16)3-4-14(13)21-2/h3-4,11H,5-10H2,1-2H3,(H,17,20)/p+2
Stored Murcko scaffold: c1ccc(cc1)N[CH]CC[NH+]2CC[NH2+]CC2

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 47.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 313.823 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.821; 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 · 14735005