Structure of molecule 14548

Molecule card · MolClass #14548

3573923

3573923: 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
14548
InChIKey
VZQVFQVROBBEQK-UHFFFAOYSA-N
Canonical SMILES
COc1ccc2cc(ccc2(c1))C4=C6C=CC(=N)C=C6(Oc3cc(ccc34)N5CCCCC5)
Standard InChI
InChI=1S/C29H26N2O2/c1-32-24-10-7-19-15-21(6-5-20(19)16-24)29-25-11-8-22(30)17-27(25)33-28-18-23(9-12-26(28)29)31-13-3-2-4-14-31/h5-12,15-18,30H,2-4,13-14H2,1H3
Stored Murcko scaffold
O1c2ccccc2=C(c3ccc4ccccc4c3)c5ccc(cc15)N6CCCCC6

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
45.55 Ų
CDK 2.12 · 2026-08-19
Molecular weight
434.53 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.71
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 · 3573923