Structure of molecule 14136

Molecule card · MolClass #14136

3176202

3176202: 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
14136
InChIKey
USFGJCYBCQZOPT-DXLYQEDASA-N
Canonical SMILES
C=CCOC(=O)C%11C3C(=O)OC(c1ccccc1)C(c2ccccc2)N3C(c4ccc(cc4)OCCOC(=O)C7CC5C(=O)N8CCCC8(C(=O)N5C7(c6cccc(c6)OCCO)))C%10%11(C(=O)Nc9ccccc9%10)
Standard InChI
InChI=1S/C57H54N4O12/c1-2-28-71-54(66)45-48-55(67)73-49(35-15-7-4-8-16-35)47(34-13-5-3-6-14-34)61(48)50(57(45)41-19-9-10-20-42(41)58-56(57)68)36-22-24-38(25-23-36)70-30-31-72-53(65)40-33-44-51(63)59-26-12-21-43(59)52(64)60(44)46(40)37-17-11-18-39(32-37)69-29-27-62/h2-11,13-20,22-25,32,40,43-50,62H,1,12,21,26-31,33H2,(H,58,68)/t40-,43-,44-,45+,46-,47+,48+,49-,50-,57+/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
17
CDK 2.12 · 2026-08-19
Topological polar surface area
190.55 Ų
CDK 2.12 · 2026-08-19
Molecular weight
987.06 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.828
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Auto-fluorescence Prediction

    Dataset #13 · 3176202