Structure of molecule 13932

Molecule card · MolClass #13932

3176635

3176635: 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
13932
InChIKey
SZLCGBMHLAKHRV-UGIHGRDWSA-N
Canonical SMILES
C=CCOC(=O)C%11C3C(=O)OC(c1ccccc1)C(c2ccccc2)N3C(c4ccc(cc4)OCCOC(=O)C7CC5C(=O)N8CCCC8(C(=O)N5C7(c6ccc(O)cc6)))C%10%11(C(=O)Nc9ccccc9%10)
Standard InChI
InChI=1S/C55H50N4O11/c1-2-28-68-52(64)43-46-53(65)70-47(34-14-7-4-8-15-34)45(32-12-5-3-6-13-32)59(46)48(55(43)39-16-9-10-17-40(39)56-54(55)66)35-21-25-37(26-22-35)67-29-30-69-51(63)38-31-42-49(61)57-27-11-18-41(57)50(62)58(42)44(38)33-19-23-36(60)24-20-33/h2-10,12-17,19-26,38,41-48,60H,1,11,18,27-31H2,(H,56,66)/t38-,41-,42-,43+,44-,45+,46+,47-,48-,55+/m0/s1
Stored Murcko scaffold
O([CH]C1CC2[CH]N3CCCC3[CH]N2C1c4ccccc4)CCOc5ccc(cc5)C6N7C([CH]OC(c8ccccc8)C7c9ccccc9)CC%106[CH]Nc%11ccccc%11%10

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
14
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
14
CDK 2.12 · 2026-08-19
Topological polar surface area
181.32 Ų
CDK 2.12 · 2026-08-19
Molecular weight
943.008 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.216
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 · 3176635