Molecule card · MolClass #28317

14731599

14731599: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 14731599Antifungal Pump Inhibitors · compound_name
14731599Mitochondrial Fusion · compound_name
MolClass ID: 28317
InChIKey: ZQIUCBGTKRLCMI-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)cc(c1)NC=2C=NN(C(=O)C=2Cl)C45(CC3CC(CC(CC(=O)O)(C3)C4)C5)
Standard InChI: InChI=1S/C24H28ClN3O3/c1-14-3-15(2)5-18(4-14)27-19-12-26-28(22(31)21(19)25)24-9-16-6-17(10-24)8-23(7-16,13-24)11-20(29)30/h3-5,12,16-17,27H,6-11,13H2,1-2H3,(H,29,30)
Stored Murcko scaffold: N1=CC(=C[CH]N1C23CC4CC(CC(C4)C2)C3)Nc5ccccc5

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.

14737617#44424
14732705#44853
24813840#44875
24813646#47708

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 441.951 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.576; 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 · 14731599
Mitochondrial Fusion
Dataset #19 · 14731599