Molecule card · MolClass #26724

24822740

24822740: 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: 24822740Antifungal Pump Inhibitors · compound_name
24822740Mitochondrial Fusion · compound_name
MolClass ID: 26724
InChIKey: WWDKFBRZHNTZKR-WTIVLTGYSA-N
Canonical SMILES: Cc1ccc2NC(Nc2(c1))=C(C=C([N+](=O)[O-])Cl)[N+](=O)[O-]
Standard InChI: InChI=1S/C11H9ClN4O4/c1-6-2-3-7-8(4-6)14-11(13-7)9(15(17)18)5-10(12)16(19)20/h2-5,13-14H,1H3/b10-5+,11-9+
Stored Murcko scaffold: c1ccc2N[CH]Nc2c1

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.

LOPAC 00106#325
5374244#9885
22414761#38860
24808204#38896
CC(C)(C)C(=O)CN1C(=N)N(CC=C)c2ccccc12#151156
CCCCN1C(=N)N(CCO)c2ccccc12#151157
OCCN1C(=N)N(CC=C)c2ccccc12#151158
Cl.CC(C)(C)NCC(O)COc1cccc2NC(=O)Nc21#153624

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 296.667 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.799; 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 · 24822740
Mitochondrial Fusion
Dataset #19 · 24822740