Structure of molecule 14121

Molecule card · MolClass #14121

3187002

3187002: 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
14121
InChIKey
NTNXBZOILLRXHV-PDDLMNHVSA-N
Canonical SMILES
COCCCNC(=O)C2(CCC(=O)OC(C)(C)C)(N=C(OC2(c1ccccc1(N=[N+]=[N-])))c3ccc(cc3)OCCCO)
Standard InChI
InChI=1S/C30H39N5O7/c1-29(2,3)42-25(37)15-16-30(28(38)32-17-7-19-39-4)26(23-9-5-6-10-24(23)34-35-31)41-27(33-30)21-11-13-22(14-12-21)40-20-8-18-36/h5-6,9-14,26,36H,7-8,15-20H2,1-4H3,(H,32,38)/t26-,30-/m1/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
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
18
CDK 2.12 · 2026-08-19
Topological polar surface area
128.04 Ų
CDK 2.12 · 2026-08-19
Molecular weight
581.661 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.196
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 · 3187002