Molecule card · MolClass #17584

1910777

1910777: 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: 17584
InChIKey: SNWDDBIJRGMVRU-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)NC(=O)NNC(=O)C2CC(=NO2)C3CCCNC3
Standard InChI: InChI=1S/C17H17N5O4/c1-25-13-6-4-12(5-7-13)19-17(24)21-20-16(23)15-9-14(22-26-15)11-3-2-8-18-10-11/h2-8,10,15H,9H2,1H3,(H,20,23)(H2,19,21,24)
Stored Murcko scaffold: n1cccc(c1)C2=NOC([CH]NN[CH]Nc3ccccc3)C2

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 355.349 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.342; 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 · 1910777