Molecule card · MolClass #34004
14741998
14741998: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 14741998Antifungal Pump Inhibitors · compound_name14741998Mitochondrial Fusion · compound_name
- MolClass ID
- 34004
- InChIKey
- VVBHFDONSYSNHM-BDTNDASRSA-N
- Canonical SMILES
- O=C4C7C1CCCN1C3(C(=O)c2ccccc2C3(=O))C7(C(=O)N4c6cccc5ccccc56)
- Standard InChI
- InChI=1S/C27H20N2O4/c30-23-17-10-3-4-11-18(17)24(31)27(23)22-21(20-13-6-14-28(20)27)25(32)29(26(22)33)19-12-5-8-15-7-1-2-9-16(15)19/h1-5,7-12,20-22H,6,13-14H2/t20-,21+,22-/m0/s1
- Stored Murcko scaffold
- c1ccc2[CH]C3([CH]c2c1)N4CCCC4C5[CH]N([CH]C53)c6cccc7ccccc76
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 436.46 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.586
- 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 · 14741998
Mitochondrial Fusion
Dataset #19 · 14741998