Molecule card · MolClass #14139

3187006

3187006: 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: 14139
InChIKey: XXMCBHLYMKIVRH-IUDBTDONSA-N
Canonical SMILES: CC(C)(C)OC(=O)CCC2(N=C(OC2(c1ccccc1(N=[N+]=[N-])))c3ccc(cc3)OCCCO)(C(=O)NCCN4CCOCC4)
Standard InChI: InChI=1S/C32H42N6O7/c1-31(2,3)45-27(40)13-14-32(30(41)34-15-16-38-17-21-42-22-18-38)28(25-7-4-5-8-26(25)36-37-33)44-29(35-32)23-9-11-24(12-10-23)43-20-6-19-39/h4-5,7-12,28,39H,6,13-22H2,1-3H3,(H,34,41)/t28-,32-/m0/s1
Stored Murcko scaffold: N1=C(OC(c2ccccc2)C1[CH]NCCN3CCOCC3)c4ccccc4

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.

3187370#13945
3187100#13946
3068610#14003
3186510#14061
3186513#14063
3186583#14079
3187381#14137
3187203#14165

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 622.713 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.481; 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 · 3187006