Molecule card · MolClass #13945

3187370

3187370: 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: 13945
InChIKey: CNDJCQCWAPVZJD-IUDBTDONSA-N
Canonical SMILES: CC(C)(C)OC(=O)CCC2(N=C(OC2(c1ccccc1))c3ccc(cc3)OCCCO)(C(=O)NCCN4CCOCC4)
Standard InChI: InChI=1S/C32H43N3O7/c1-31(2,3)42-27(37)14-15-32(30(38)33-16-17-35-18-22-39-23-19-35)28(24-8-5-4-6-9-24)41-29(34-32)25-10-12-26(13-11-25)40-21-7-20-36/h4-6,8-13,28,36H,7,14-23H2,1-3H3,(H,33,38)/t28-,32-/m0/s1
Stored Murcko scaffold: N1=C(OC(c2ccccc2)C1[CH]NCCN3CCOCC3)c4ccccc4

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.

3187100#13946
3068610#14003
3186510#14061
3186513#14063
3186583#14079
3187381#14137
3187006#14139
3187203#14165

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 581.701 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.433; 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 · 3187370