Molecule card · MolClass #13872

3052703

3052703: 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: 13872
InChIKey: LFHUFUUYTQDNOE-QORCZRPOSA-O
Canonical SMILES: C[N+](C)(C)CCCCC2NC(=O)C3CC(C(=O)NCCCCCN)C(c1cccc(c1)OCCO)N3(C2(=O))
Standard InChI: InChI=1S/C28H45N5O5/c1-33(2,3)15-8-5-12-23-28(37)32-24(27(36)31-23)19-22(26(35)30-14-7-4-6-13-29)25(32)20-10-9-11-21(18-20)38-17-16-34/h9-11,18,22-25,34H,4-8,12-17,19,29H2,1-3H3,(H-,30,31,35,36)/p+1/t22-,23-,24-,25-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)C2N3[CH]CN[CH]C3CC2

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.

3176331#11941
3052690#13868
3176370#13873

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 532.696 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.522; 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 · 3052703