Molecule card · MolClass #13894

3186993

3186993: 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: 13894
InChIKey: DTITVOFEZSABMO-IGKIAQTJSA-N
Canonical SMILES: C=CCC2(N=C(OC2(c1ccccc1(N=[N+]=[N-])))c3ccc(cc3)OCCCO)(C(=O)N4CCCCC4)
Standard InChI: InChI=1S/C27H31N5O4/c1-2-15-27(26(34)32-16-6-3-7-17-32)24(22-9-4-5-10-23(22)30-31-28)36-25(29-27)20-11-13-21(14-12-20)35-19-8-18-33/h2,4-5,9-14,24,33H,1,3,6-8,15-19H2/t24-,27-/m0/s1
Stored Murcko scaffold: N1=C(OC(c2ccccc2)C1[CH]N3CCCCC3)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.

3068191#13887
3186898#13892
3067968#14024
3068425#14047
3068645#14049

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 83.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 489.567 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.499; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3186993