Structure of molecule 13994

Molecule card · MolClass #13994

3187542

3187542: 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
13994
InChIKey
OLTVNSMACMGGHD-YZNIXAGQSA-N
Canonical SMILES
COCCCNC(=O)C2(CCC(=O)OC(C)(C)C)(N=C(OC2(c1ccccc1))c3ccc(cc3)OCCCO)
Standard InChI
InChI=1S/C30H40N2O7/c1-29(2,3)39-25(34)16-17-30(28(35)31-18-8-20-36-4)26(22-10-6-5-7-11-22)38-27(32-30)23-12-14-24(15-13-23)37-21-9-19-33/h5-7,10-15,26,33H,8-9,16-21H2,1-4H3,(H,31,35)/t26-,30-/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
8
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
115.68 Ų
CDK 2.12 · 2026-08-19
Molecular weight
540.649 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.148
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 · 3187542