Molecule card · MolClass #2040

Nitrocaramiphen hydrochloride

Nitrocaramiphen hydrochloride: 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

Imported compound names: Nitrocaramiphen hydrochlorideFlucanozole Synergizer · compound_name
MolClass ID: 2040
InChIKey: NSHMVLOWOAQFTP-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)CCOC(=O)C1(CCCC1)c2ccc(cc2)[N+](=O)[O-]
Standard InChI: InChI=1S/C18H26N2O4/c1-3-19(4-2)13-14-24-17(21)18(11-5-6-12-18)15-7-9-16(10-8-15)20(22)23/h7-10H,3-6,11-14H2,1-2H3
Stored Murcko scaffold: c1ccc(cc1)C2CCCC2

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.

LOPAC 00348#267
Penbutolol sulfate#2006
81542-82-7#4440
848287#40860
CCN(CC)CCOCCOC(=O)C1(CCCC1)c1ccccc1.OC(=O)CC(O)(CC(O)=O)C(O)=O#153756
Cl.[O-][N+](=O)c1ccc(cc1)C1(CCCC1)C(=O)OCCN(CC)CC#155170

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 334.411 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.083; 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.

Flucanozole Synergizer
Dataset #3 · Nitrocaramiphen hydrochloride