Structure of molecule 14612

Molecule card · MolClass #14612

3574341

3574341: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID
14612
InChIKey
WBLYEETUWAIXEO-UHFFFAOYSA-N
Canonical SMILES
CCCCNc4nc(NCCCCCCNc1ccc(c2nonc12)[N+](=O)[O-])nc(NCc3ccc(C)cc3)n4
Standard InChI
InChI=1S/C27H36N10O3/c1-3-4-15-29-25-32-26(34-27(33-25)31-18-20-11-9-19(2)10-12-20)30-17-8-6-5-7-16-28-21-13-14-22(37(38)39)24-23(21)35-40-36-24/h9-14,28H,3-8,15-18H2,1-2H3,(H3,29,30,31,32,33,34)
Stored Murcko scaffold
n1onc2c1cccc2NCCCCCCNc3ncnc(n3)NCc4ccccc4

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
17
CDK 2.12 · 2026-08-19
Topological polar surface area
168.85 Ų
CDK 2.12 · 2026-08-19
Molecular weight
548.641 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.95
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Auto-fluorescence Prediction

    Dataset #13 · 3574341