Molecule card · MolClass #14063

3186513

3186513: 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: 14063
InChIKey: CMJBCUVQBFCXMS-LEAFIULHSA-N
Canonical SMILES: C=CCC2(N=C(OC2(c1ccccc1))c3ccc(cc3)OCCCO)(C(=O)NCCN4CCOCC4)
Standard InChI: InChI=1S/C28H35N3O5/c1-2-13-28(27(33)29-14-15-31-16-20-34-21-17-31)25(22-7-4-3-5-8-22)36-26(30-28)23-9-11-24(12-10-23)35-19-6-18-32/h2-5,7-12,25,32H,1,6,13-21H2,(H,29,33)/t25-,28-/m1/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.

3187370#13945
3187100#13946
3068610#14003
3186510#14061
3186583#14079
3187381#14137
3187006#14139
3187203#14165

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 493.596 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.898; 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 · 3186513