Structure of molecule 25917

Molecule card · MolClass #25917

14728710

14728710: 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
14728710Antifungal Pump Inhibitors · compound_name
14728710Mitochondrial Fusion · compound_name
MolClass ID
25917
InChIKey
BVVLAMRSEPOIOD-DTIPHUQUSA-N
Canonical SMILES
CC(CN2CCCc1nc(C)c(C)cc12)ON=C4C6CCN7C(=O)N(c3ccccc3)C(=O)N7(C6(C(O)C5OC45))
Standard InChI
InChI=1S/C29H34N6O5/c1-16-14-22-21(30-18(16)3)10-7-12-32(22)15-17(2)40-31-23-20-11-13-33-28(37)34(19-8-5-4-6-9-19)29(38)35(33)24(20)25(36)27-26(23)39-27/h4-6,8-9,14,17,20,24-27,36H,7,10-13,15H2,1-3H3/b31-23-/t17-,20-,24-,25+,26-,27+/m1/s1
Stored Murcko scaffold
N(OCCN1c2cccnc2CCC1)=C3C4OC4CC5n6cn(cn6CCC35)-c7ccccc7

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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
114.34 Ų
CDK 2.12 · 2026-08-19
Molecular weight
546.619 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.935
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 · 14728710

  • Mitochondrial Fusion

    Dataset #19 · 14728710