Molecule card · MolClass #14158

3187284

3187284: 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: 14158
InChIKey: RMPCIBMOLOGHCX-DLFZDVPBSA-N
Canonical SMILES: CC(C)(C)OC(=O)CCC2(N=C(OC2(c1ccccc1(CN=[N+]=[N-])))c3ccc(cc3)OCCCO)(C(=O)N4CCOCC4)
Standard InChI: InChI=1S/C31H39N5O7/c1-30(2,3)43-26(38)13-14-31(29(39)36-15-19-40-20-16-36)27(25-8-5-4-7-23(25)21-33-35-32)42-28(34-31)22-9-11-24(12-10-22)41-18-6-17-37/h4-5,7-12,27,37H,6,13-21H2,1-3H3/t27-,31-/m1/s1
Stored Murcko scaffold: N1=C(OC(c2ccccc2)C1[CH]N3CCOCC3)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.

3067558#13897
3186892#13899
3068317#13914
3187530#14126
3186744#14128
3186924#14308

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 593.672 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.402; 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 · 3187284