Molecule card · MolClass #13895

3187095

3187095: 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: 13895
InChIKey: VLBAZIRRDWSQQB-POURPWNDSA-N
Canonical SMILES: [N-]=[N+]=Nc1ccccc1C4OC(=NC4(Cc2ccccc2)(C(=O)N3CCOCC3))c5ccc(cc5)OCCCO
Standard InChI: InChI=1S/C30H31N5O5/c31-34-33-26-10-5-4-9-25(26)27-30(21-22-7-2-1-3-8-22,29(37)35-15-19-38-20-16-35)32-28(40-27)23-11-13-24(14-12-23)39-18-6-17-36/h1-5,7-14,27,36H,6,15-21H2/t27-,30-/m1/s1
Stored Murcko scaffold: N1=C(OC(c2ccccc2)C1([CH]N3CCOCC3)Cc4ccccc4)c5ccccc5

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.

3636059#12221
3636249#12232
3068549#13977
3186305#14011
3186314#14017
3186582#14078
3068575#14092
3067931#14103
3068002#14129
3068477#14131

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 541.599 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.119; 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 · 3187095