Structure of molecule 30925

Molecule card · MolClass #30925

14721219

14721219: 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
14721219Antifungal Pump Inhibitors · compound_name
14721219Mitochondrial Fusion · compound_name
MolClass ID
30925
InChIKey
INDBPULSIXDSCZ-UHFFFAOYSA-N
Canonical SMILES
CC(=O)c2ccc3NC(c1ccccc1[N+](=O)[O-])C4CC(C(C4(c3(c2)))Cl)Sc5ccccc5[N+](=O)[O-]
Standard InChI
InChI=1S/C26H22ClN3O5S/c1-14(31)15-10-11-19-17(12-15)24-18(26(28-19)16-6-2-3-7-20(16)29(32)33)13-23(25(24)27)36-22-9-5-4-8-21(22)30(34)35/h2-12,18,23-26,28H,13H2,1H3
Stored Murcko scaffold
S(c1ccccc1)C2CC3c4ccccc4NC(c5ccccc5)C3C2

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
140.68 Ų
CDK 2.12 · 2026-08-19
Molecular weight
523.99 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.24
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 · 14721219

  • Mitochondrial Fusion

    Dataset #19 · 14721219