Molecule card · MolClass #18390

1969381

1969381: 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: 18390
InChIKey: RJYMPIRMRVOIHH-UHFFFAOYSA-N
Canonical SMILES: Cc4ncc(n4(CCNC(=O)OCC1CCCN(C1)Cc2ccc3ccccc3(c2)))[N+](=O)[O-]
Standard InChI: InChI=1S/C24H29N5O4/c1-18-26-14-23(29(31)32)28(18)12-10-25-24(30)33-17-20-5-4-11-27(16-20)15-19-8-9-21-6-2-3-7-22(21)13-19/h2-3,6-9,13-14,20H,4-5,10-12,15-17H2,1H3,(H,25,30)
Stored Murcko scaffold: n1ccn(c1)CCN[CH]OCC2CN(Cc3ccc4ccccc4c3)CCC2

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: 4; 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: 102.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 451.519 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.647; 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 · 1969381