Structure of molecule 13962

Molecule card · MolClass #13962

3068503

3068503: 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
13962
InChIKey
VCRIEOPWITXDTD-NVQXNPDNSA-N
Canonical SMILES
CC(C)(C)OC(=O)CCC2(N=C(OC2(c1ccccc1(N=[N+]=[N-])))c3ccc(cc3)OCCCO)(C(=O)O)
Standard InChI
InChI=1S/C26H30N4O7/c1-25(2,3)37-21(32)13-14-26(24(33)34)22(19-7-4-5-8-20(19)29-30-27)36-23(28-26)17-9-11-18(12-10-17)35-16-6-15-31/h4-5,7-12,22,31H,6,13-16H2,1-3H3,(H,33,34)/t22-,26-/m0/s1
Stored Murcko scaffold
N1=C(OC(c2ccccc2)C1)c3ccccc3

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
13
CDK 2.12 · 2026-08-19
Topological polar surface area
127.01 Ų
CDK 2.12 · 2026-08-19
Molecular weight
510.54 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.238
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 · 3068503