Molecule card · MolClass #18437

1955086

1955086: 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: 18437
InChIKey: NMSPCYRUGUNCPZ-FHRQKSHCSA-N
Canonical SMILES: CC67(CCC3C(CCC4(O)(CC(O)CCC34(C=NNC(=O)c1cccc(c1)NC(=O)c2cccc(c2)Br)))C7(O)(CCC6(C=5COC(=O)C=5)))
Standard InChI: InChI=1S/C37H42BrN3O7/c1-34-12-9-29-30(37(34,47)15-11-28(34)24-18-31(43)48-20-24)10-14-36(46)19-27(42)8-13-35(29,36)21-39-41-33(45)23-5-3-7-26(17-23)40-32(44)22-4-2-6-25(38)16-22/h2-7,16-18,21,27-30,42,46-47H,8-15,19-20H2,1H3,(H,40,44)(H,41,45)/b39-21-/t27-,28?,29+,30-,34?,35?,36?,37?/m1/s1
Stored Murcko scaffold: N(=CC12CCCCC2CCC3C4CCC(C5=C[CH]OC5)C4CCC31)N[CH]c6cccc(c6)N[CH]c7ccccc7

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 720.65 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.323; 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 · 1955086