Structure of molecule 31200

Molecule card · MolClass #31200

14718706

14718706: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
14718706Antifungal Pump Inhibitors · compound_name
14718706Mitochondrial Fusion · compound_name
MolClass ID
31200
InChIKey
KZBVMDCTWBBHAK-UHFFFAOYSA-N
Canonical SMILES
CC(C)Cn1c(nc(c1Sc2ccc(cn2)Cl)[N+](=O)[O-])C(C)C
Standard InChI
InChI=1S/C15H19ClN4O2S/c1-9(2)8-19-13(10(3)4)18-14(20(21)22)15(19)23-12-6-5-11(16)7-17-12/h5-7,9-10H,8H2,1-4H3
Stored Murcko scaffold
n1c[nH]c(Sc2ncccc2)c1

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
99.15 Ų
CDK 2.12 · 2026-08-19
Molecular weight
354.857 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.165
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 · 14718706

  • Mitochondrial Fusion

    Dataset #19 · 14718706