Molecule card · MolClass #14073

3068075

3068075: 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: 14073
InChIKey: JILZDYPHLBPPLD-XMMPIXPASA-N
Canonical SMILES: [N-]=[N+]=Nc4ccccc4(CC1(COC(=N1)c2ccc(cc2)OCCCO)C(=O)N3CCOCC3)
Standard InChI: InChI=1S/C24H27N5O5/c25-28-27-21-5-2-1-4-19(21)16-24(23(31)29-10-14-32-15-11-29)17-34-22(26-24)18-6-8-20(9-7-18)33-13-3-12-30/h1-2,4-9,30H,3,10-17H2/t24-/m1/s1
Stored Murcko scaffold: N1=C(OCC1([CH]N2CCOCC2)Cc3ccccc3)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 465.503 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.306; 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 · 3068075