Molecule card · MolClass #15601

2138397

2138397: 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: 15601
InChIKey: FTQVEXPVCUBMPE-ULYHXYDKSA-N
Canonical SMILES: CC56(CCC7C8(C)(CCC(O)CC18(C=CC7(C(=C1)C(=O)c3cc2ccccc2s3)(C6(CCC5(O)(CN(CC(O)CO)CC4CCCO4))))))
Standard InChI: InChI=1S/C39H51NO6S/c1-35-12-9-26(42)19-37(35)15-16-39(29(20-37)34(44)31-18-25-6-3-4-8-30(25)47-31)32(35)10-13-36(2)33(39)11-14-38(36,45)24-40(21-27(43)23-41)22-28-7-5-17-46-28/h3-4,6,8,15-16,18,20,26-28,32-33,41-43,45H,5,7,9-14,17,19,21-24H2,1-2H3/t26?,27-,28+,32+,33+,35+,36-,37-,38+,39+/m0/s1
Stored Murcko scaffold: O1CCCC1CNCC2CCC3C2CCC4C5CCCCC65C=CC34C([CH]c7sc8ccccc8c7)=C6

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 661.893 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.181; 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 · 2138397